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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:08 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033166

Secondary Accession Numbers

HMDB33166

Metabolite Identification

Common Name

Octyl octanoate

Description

Octyl octanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl octanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033166
     RDKit          3D
Octyl octanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    8.2544   -0.1480   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.3466   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    0.0135   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.5027   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.1162    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    0.2597    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.0026    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.5795   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.2572   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.6546    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.3372    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    0.2268    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.7298    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.2735    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.7717    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    0.3210   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -1.1837   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -1.6301   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -1.2083   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658    0.4658   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -0.0488   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888   -0.1947   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    1.4201   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -1.0549   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    0.5205   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.6176   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.3378   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.2352    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.1809    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.2276    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.3770    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.3116    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1294    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.6358   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0213   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    0.6281   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.8819    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    1.8099    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.2178    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.8210    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    0.7343    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419    1.8809    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    0.4643   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368    0.7792    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    0.6729   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.6824    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -1.6116   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -2.6801   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -1.0384   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7327   -1.6163    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END


  Mrv0541 05061306572D          

 18 17  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033166

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
DJNTZVRUYMHBTD-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10083057246637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octyl octanoate

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
5.948101188333332

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423976

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid, octyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033166
     RDKit          3D
Octyl octanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    8.2544   -0.1480   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.3466   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    0.0135   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.5027   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.1162    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    0.2597    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.0026    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.5795   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.2572   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.6546    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.3372    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    0.2268    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.7298    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.2735    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.7717    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    0.3210   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -1.1837   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -1.6301   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -1.2083   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658    0.4658   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -0.0488   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888   -0.1947   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    1.4201   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -1.0549   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    0.5205   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.6176   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.3378   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.2352    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.1809    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.2276    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.3770    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.3116    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1294    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.6358   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0213   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    0.6281   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.8819    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    1.8099    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.2178    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.8210    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    0.7343    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419    1.8809    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    0.4643   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368    0.7792    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    0.6729   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.6824    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -1.6116   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -2.6801   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -1.0384   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7327   -1.6163    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.305  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0033166
HETATM    1  C1  UNL     1       8.254  -0.148  -1.868  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.098   0.347  -1.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.845   0.014  -1.757  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.648   0.503  -0.954  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.547  -0.116   0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.450   0.260   1.289  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.044   0.003   1.000  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.385   0.579  -0.187  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.027   0.257  -0.225  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.931   0.655   0.726  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.551   1.337   1.689  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.347   0.227   0.531  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.230   0.730   1.644  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.630   0.274   1.412  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.201   0.772   0.124  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.613   0.321  -0.107  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.722  -1.184  -0.152  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.151  -1.630  -0.389  1.00  0.00           C  
HETATM   19  H1  UNL     1       8.496  -1.208  -1.664  1.00  0.00           H  
HETATM   20  H2  UNL     1       9.166   0.466  -1.632  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.978  -0.049  -2.919  1.00  0.00           H  
HETATM   22  H4  UNL     1       7.189  -0.195  -0.021  1.00  0.00           H  
HETATM   23  H5  UNL     1       7.187   1.420  -0.775  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.707  -1.055  -1.933  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.896   0.520  -2.738  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.722   1.618  -0.815  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.796   0.338  -1.590  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.610  -1.235   0.245  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.505   0.181   0.941  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.733  -0.228   2.300  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.546   1.377   1.498  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.457   0.312   1.932  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.849  -1.129   1.003  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.580   1.636  -0.366  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.721   0.021  -1.125  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.647   0.628  -0.462  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.364  -0.882   0.573  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.132   1.810   1.816  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.860   0.218   2.578  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.745  -0.821   1.569  1.00  0.00           H  
HETATM   41  H23 UNL     1      -5.256   0.734   2.228  1.00  0.00           H  
HETATM   42  H24 UNL     1      -5.142   1.881   0.147  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.629   0.464  -0.777  1.00  0.00           H  
HETATM   44  H26 UNL     1      -7.337   0.779   0.572  1.00  0.00           H  
HETATM   45  H27 UNL     1      -6.888   0.673  -1.144  1.00  0.00           H  
HETATM   46  H28 UNL     1      -6.396  -1.682   0.774  1.00  0.00           H  
HETATM   47  H29 UNL     1      -6.122  -1.612  -0.975  1.00  0.00           H  
HETATM   48  H30 UNL     1      -8.099  -2.680  -0.759  1.00  0.00           H  
HETATM   49  H31 UNL     1      -8.655  -1.038  -1.177  1.00  0.00           H  
HETATM   50  H32 UNL     1      -8.733  -1.616   0.548  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   48   49   50
END

HMDB0033166
     RDKit          3D
Octyl octanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    8.2544   -0.1480   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.3466   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    0.0135   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.5027   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.1162    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    0.2597    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.0026    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.5795   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.2572   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.6546    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.3372    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    0.2268    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    0.7298    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.2735    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.7717    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    0.3210   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -1.1837   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -1.6301   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -1.2083   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658    0.4658   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -0.0488   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888   -0.1947   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    1.4201   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -1.0549   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    0.5205   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.6176   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.3378   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.2352    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.1809    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.2276    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.3770    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.3116    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1294    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.6358   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0213   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    0.6281   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.8819    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    1.8099    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.2178    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.8210    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    0.7343    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419    1.8809    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    0.4643   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368    0.7792    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    0.6729   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.6824    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -1.6116   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -2.6801   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -1.0384   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7327   -1.6163    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octyl octanoic acid	Generator
Capryl caprylate	HMDB
FEMA 2811	HMDB
N-Octyl caprylate	HMDB
Octanoic acid, octyl ester	HMDB
Octyl caprylate	HMDB
Octyl octylate	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

octyl octanoate

Traditional Name

octanoic acid, octyl ester

CAS Registry Number

2306-88-9

SMILES

CCCCCCCCOC(=O)CCCCCCC

InChI Identifier

InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3

InChI Key

DJNTZVRUYMHBTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010449 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033166)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033166)

Source

Endogenous

Endogenous (HMDB: HMDB0033166)

Animal

Animal (HMDB: HMDB0033166)

Exogenous

Food

Food (HMDB: HMDB0033166)

Exogenous (HMDB: HMDB0033166)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033166)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033166)

Lipid metabolism pathway (HMDB: HMDB0033166)

Cellular process

Cell signaling (HMDB: HMDB0033166)

Biochemical process

Lipid transport (HMDB: HMDB0033166)

Role

Biological role

Energy source (HMDB: HMDB0033166)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033166)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0033166)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-18.1 °C	Not Available
Boiling Point	306.00 to 307.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.899 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	6.52	ALOGPS
logP	5.95	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	77.32 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.458	31661259
DarkChem	[M-H]-	163.754	31661259
DeepCCS	[M+H]+	171.79	30932474
DeepCCS	[M-H]-	168.467	30932474
DeepCCS	[M-2H]-	205.224	30932474
DeepCCS	[M+Na]+	180.887	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.86 minutes	32390414
Predicted by Siyang on May 30, 2022	24.812 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3147.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	795.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	463.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1096.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1039.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2258.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	660.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2069.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	811.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	544.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	727.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	678.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl octanoate	CCCCCCCCOC(=O)CCCCCCC	2050.6	Standard polar	33892256
Octyl octanoate	CCCCCCCCOC(=O)CCCCCCC	1753.9	Standard non polar	33892256
Octyl octanoate	CCCCCCCCOC(=O)CCCCCCC	1797.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl octanoate EI-B (Non-derivatized)	splash10-0a4l-9200000000-824d947af760517f1948	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl octanoate EI-B (Non-derivatized)	splash10-0a4l-9200000000-824d947af760517f1948	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-8920000000-46517b6efb934b9ebd5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 10V, Positive-QTOF	splash10-0a4i-0790000000-58ef898c42e61977133b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 20V, Positive-QTOF	splash10-03di-3910000000-b5275bdaa98f4871f681	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 40V, Positive-QTOF	splash10-06r6-9300000000-0b11dd85bafe8e4bfaa0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 10V, Negative-QTOF	splash10-0a6r-0970000000-4ebb276a8ed05bc1e3b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 20V, Negative-QTOF	splash10-004l-1910000000-3493174792e59c2a20f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 40V, Negative-QTOF	splash10-002g-9700000000-cbb64f61fba59f786d98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 10V, Negative-QTOF	splash10-0a4i-0290000000-4f15fb3dbda9c82e6499	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 20V, Negative-QTOF	splash10-0a4l-1960000000-e2d42364f4b71c013b27	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 40V, Negative-QTOF	splash10-004i-1900000000-141d70d27436fcbecdc6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 10V, Positive-QTOF	splash10-0a4i-5590000000-e648b44583be4f0724e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 20V, Positive-QTOF	splash10-0a71-9300000000-196bd759e7c4f1114738	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl octanoate 40V, Positive-QTOF	splash10-0a4l-9100000000-a2eb51346ca19e8ce93b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011175

KNApSAcK ID

C00053590

Chemspider ID

55233

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61294

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1455901

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Octyl octanoate (HMDB0033166)

MOL for HMDB0033166 (Octyl octanoate)

3D MOL for HMDB0033166 (Octyl octanoate)

3D SDF for HMDB0033166 (Octyl octanoate)

3D-SDF for HMDB0033166 (Octyl octanoate)

PDB for HMDB0033166 (Octyl octanoate)

3D PDB for HMDB0033166 (Octyl octanoate)

SMILES for HMDB0033166 (Octyl octanoate)

INCHI for HMDB0033166 (Octyl octanoate)

Structure for HMDB0033166 (Octyl octanoate)

3D Structure for HMDB0033166 (Octyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra