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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:24 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036216

Secondary Accession Numbers

HMDB36216

Metabolite Identification

Common Name

Hexyl octanoate

Description

Hexyl octanoate, also known as hexyl caprylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Hexyl octanoate.

Structure

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

HMDB0036216
     RDKit          3D
Hexyl octanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.1546    0.9180    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.6471   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.0590   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -1.1921   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.8323   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.8926    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.5670    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.5313    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.5800   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.6530    1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.2772    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.7115    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.4172    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    0.0566   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.0773   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.5211   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199    1.7833    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    0.0083    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.0972    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641    1.5967   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444   -0.1460   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.1756   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    0.7930   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   -0.9313    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -1.8778   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -2.0856   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7531    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    0.0068   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.4991    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -1.8633   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -2.4628    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.2194    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.1597    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    1.1926    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.4969    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.8000    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.1985    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.4359   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.8567   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.9819    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    0.6549    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    0.5794   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.1122   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    2.0883   -0.5790 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END


  Mrv0541 05061308572D          

 16 15  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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  9  1  0  0  0  0
 11  8  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 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036216

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3

> <INCHI_KEY>
PBGWNXWNCSSXCO-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.872283955496243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl octanoate

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.058963858333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874416121

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.1203

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid, hexyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036216
     RDKit          3D
Hexyl octanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.1546    0.9180    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.6471   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.0590   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -1.1921   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.8323   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.8926    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.5670    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.5313    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.5800   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.6530    1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.2772    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.7115    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.4172    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    0.0566   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.0773   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.5211   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199    1.7833    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    0.0083    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.0972    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641    1.5967   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444   -0.1460   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.1756   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    0.7930   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   -0.9313    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -1.8778   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -2.0856   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7531    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    0.0068   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.4991    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -1.8633   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -2.4628    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.2194    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.1597    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    1.1926    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.4969    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.8000    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.1985    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.4359   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.8567   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.9819    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    0.6549    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    0.5794   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.1122   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    2.0883   -0.5790 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.808  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.806  -3.231   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   11                                                       
CONECT    9    7   10                                                       
CONECT   10    9   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   16                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0036216
HETATM    1  C1  UNL     1      -6.155   0.918   0.673  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.040   0.647  -0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.635   0.059  -1.018  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.556  -1.192  -0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.218  -1.832  -0.334  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.137  -0.893   0.108  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.756  -1.567   0.013  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.207  -0.531   0.471  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.174   0.580  -0.144  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.113  -0.653   1.477  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.025   0.277   1.934  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.055   0.711   0.923  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.896  -0.417   0.425  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.912   0.057  -0.582  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.859   1.077  -0.035  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.875   1.521  -1.062  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.820   1.783   0.828  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.585   0.008   1.144  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.170   1.097   1.123  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.164   1.597  -1.351  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.744  -0.146  -1.128  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.397  -0.176  -2.052  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.904   0.793  -0.591  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.801  -0.931   0.852  1.00  0.00           H  
HETATM   25  H9  UNL     1      -5.359  -1.878  -0.543  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.981  -2.086  -1.402  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.118  -2.753   0.308  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.058   0.007  -0.573  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.243  -0.499   1.127  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.578  -1.863  -1.050  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.769  -2.463   0.629  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.564   1.219   2.329  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.566  -0.160   2.799  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.553   1.193   0.056  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.691   1.497   1.375  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.469  -0.800   1.319  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.257  -1.198   0.004  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.389   0.436  -1.506  1.00  0.00           H  
HETATM   39  H23 UNL     1       5.463  -0.857  -0.950  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.277   1.982   0.246  1.00  0.00           H  
HETATM   41  H25 UNL     1       6.361   0.655   0.851  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.355   0.579  -1.462  1.00  0.00           H  
HETATM   43  H27 UNL     1       6.429   2.112  -1.870  1.00  0.00           H  
HETATM   44  H28 UNL     1       7.698   2.088  -0.579  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42   43   44
END

HMDB0036216
     RDKit          3D
Hexyl octanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.1546    0.9180    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.6471   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.0590   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -1.1921   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.8323   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.8926    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.5670    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.5313    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.5800   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.6530    1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.2772    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.7115    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.4172    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    0.0566   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.0773   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.5211   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199    1.7833    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    0.0083    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.0972    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641    1.5967   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444   -0.1460   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.1756   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    0.7930   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   -0.9313    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -1.8778   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -2.0856   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7531    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    0.0068   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.4991    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -1.8633   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -2.4628    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.2194    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.1597    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    1.1926    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.4969    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.8000    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.1985    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.4359   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.8567   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.9819    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    0.6549    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    0.5794   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.1122   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    2.0883   -0.5790 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl caprylate	ChEBI
Hexyl octylate	ChEBI
Hexyl caprylic acid	Generator
Hexyl octylic acid	Generator
Hexyl octanoic acid	Generator
8-(5-Hexyl-furan-2-yl)-octanoate	HMDB
8-(5-Hexyl-furan-2-yl)-octanoic acid	HMDB
Caproyl caprylate	HMDB
FEMA 2575	HMDB
N-Hexyl caprylate	HMDB
Octanoic acid, hexyl ester	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

hexyl octanoate

Traditional Name

octanoic acid, hexyl ester

CAS Registry Number

1117-55-1

SMILES

CCCCCCCC(=O)OCCCCCC

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3

InChI Key

PBGWNXWNCSSXCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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

octanoate ester (CHEBI:87490 )
Wax monoesters (LMFA07010448 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036216)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036216)

Source

Endogenous

Endogenous (HMDB: HMDB0036216)

Animal

Animal (HMDB: HMDB0036216)

Exogenous

Food

Food (HMDB: HMDB0036216)

Fruit

Pome

Asian pear (FooDB: FOOD00291)

Exogenous (HMDB: HMDB0036216)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036216)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036216)

Lipid metabolism pathway (HMDB: HMDB0036216)

Cellular process

Cell signaling (HMDB: HMDB0036216)

Biochemical process

Lipid transport (HMDB: HMDB0036216)

Role

Biological role

Energy source (HMDB: HMDB0036216)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036216)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036216)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-31 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.62	ALOGPS
logP	5.06	ChemAxon
logS	-5.2	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	12	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	29.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	158.369	31661259
DarkChem	[M-H]-	155.98	31661259
DeepCCS	[M+H]+	163.43	30932474
DeepCCS	[M-H]-	159.75	30932474
DeepCCS	[M-2H]-	197.136	30932474
DeepCCS	[M+Na]+	172.799	30932474
AllCCS	[M+H]+	163.1	32859911
AllCCS	[M+H-H2O]+	159.9	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	165.5	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.	10.04 minutes	32390414
Predicted by Siyang on May 30, 2022	22.5061 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2902.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	729.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	434.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	998.7 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	949.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2034.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	610.2 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	1917.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	722.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	505.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	666.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	644.6 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl octanoate	CCCCCCCC(=O)OCCCCCC	1829.1	Standard polar	33892256
Hexyl octanoate	CCCCCCCC(=O)OCCCCCC	1551.2	Standard non polar	33892256
Hexyl octanoate	CCCCCCCC(=O)OCCCCCC	1601.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexyl octanoate EI-B (Non-derivatized)	splash10-0a5c-9200000000-a5c27c1fbee9b7562189	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl octanoate EI-B (Non-derivatized)	splash10-0a5c-9200000000-a5c27c1fbee9b7562189	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0551-9400000000-44e5582648955abad593	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 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 - Hexyl octanoate 10V, Positive-QTOF	splash10-004i-1490000000-dd98f8869944224974d8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 20V, Positive-QTOF	splash10-004r-9820000000-9c135838247b56aa062f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 40V, Positive-QTOF	splash10-052o-9100000000-0958cf74647fc40c4a3f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 10V, Negative-QTOF	splash10-004i-0980000000-c3a5d5767e09a3a88930	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 20V, Negative-QTOF	splash10-004l-2910000000-3bf87c4f41f2acb1ca22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 40V, Negative-QTOF	splash10-002g-9500000000-793bad2817b75196ff50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 10V, Positive-QTOF	splash10-004i-5690000000-dcd85f6c3e453899b34a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 20V, Positive-QTOF	splash10-000i-9100000000-5fe69cd179b8ee23c93f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-a5294b9eb2e77786b7db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 10V, Negative-QTOF	splash10-004i-0190000000-65be332febdda348ea4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 20V, Negative-QTOF	splash10-004l-3950000000-fec99d2886437fc029c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl octanoate 40V, Negative-QTOF	splash10-002b-9600000000-34328f33a2aa3593e72a	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14228

PDB ID

Not Available

ChEBI ID

87490

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Hexyl octanoate (HMDB0036216)

MOL for HMDB0036216 (Hexyl octanoate)

3D MOL for HMDB0036216 (Hexyl octanoate)

3D SDF for HMDB0036216 (Hexyl octanoate)

3D-SDF for HMDB0036216 (Hexyl octanoate)

PDB for HMDB0036216 (Hexyl octanoate)

3D PDB for HMDB0036216 (Hexyl octanoate)

SMILES for HMDB0036216 (Hexyl octanoate)

INCHI for HMDB0036216 (Hexyl octanoate)

Structure for HMDB0036216 (Hexyl octanoate)

3D Structure for HMDB0036216 (Hexyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra