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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:33:02 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037312

Secondary Accession Numbers

HMDB37312

Metabolite Identification

Common Name

Decyl butanoate

Description

Decyl butanoate 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 significant number of articles have been published on Decyl butanoate.

Structure

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

HMDB0037312
     RDKit          3D
Decyl butanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.8262   -1.6142    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.8916   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.4546   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    0.1923    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.4111    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.1966    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.3467    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.8630    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    0.0243    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    0.8110    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.1169   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.2048   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.4031   -1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.8286   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -0.1650   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -1.1255   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.0878   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -2.3758    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -0.8597    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.7385   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -1.5213   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.9212   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.1114   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.4709    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.3473    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    2.1030    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.0762    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    3.0750    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.5228   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.5153   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    2.0126   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    0.2062    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.6987    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.9311    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.3232    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.2367   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.6593    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -1.6975   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -1.0574   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656    0.8218   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -0.0325    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3477   -0.8315   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.0302   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954   -2.1454   -0.9367 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  1  0
 11 12  1  0
 12 13  2  0
 12 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
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 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 05061309422D          

 16 15  0  0  0  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  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>
HMDB0037312

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCOC(=O)CCC

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

> <INCHI_KEY>
PUCQHFICPFUPKW-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.961087786900585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl butanoate

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.058963858333334

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0326196832292425

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.1203

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037312
     RDKit          3D
Decyl butanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.8262   -1.6142    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.8916   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.4546   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    0.1923    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.4111    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.1966    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.3467    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.8630    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    0.0243    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    0.8110    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.1169   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.2048   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.4031   -1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.8286   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -0.1650   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -1.1255   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.0878   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -2.3758    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -0.8597    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.7385   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -1.5213   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.9212   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.1114   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.4709    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.3473    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    2.1030    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.0762    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    3.0750    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.5228   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.5153   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    2.0126   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    0.2062    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.6987    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.9311    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.3232    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.2367   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.6593    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -1.6975   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -1.0574   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656    0.8218   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -0.0325    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3477   -0.8315   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.0302   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954   -2.1454   -0.9367 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  1  0
 11 12  1  0
 12 13  2  0
 12 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
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 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     -11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.328  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.994  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.343  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.009  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.675  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.342  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.008  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.674  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.661  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.659  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.327  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.327  -8.208   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.993  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    4   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    HMDB0037312
HETATM    1  C1  UNL     1       5.826  -1.614   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.964  -0.892  -0.948  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.506   0.455  -0.409  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.726   0.192   0.842  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.184   1.411   1.519  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.246   2.197   0.644  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.050   1.347   0.211  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.276   0.863   1.400  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.878   0.024   0.976  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.845   0.811   0.106  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.865  -0.117  -0.224  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.984   0.205  -0.958  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.089   1.403  -1.340  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.027  -0.829  -1.281  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.353  -0.165  -0.895  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.492  -1.126  -1.184  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.684  -2.088  -0.476  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.241  -2.376   0.623  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.287  -0.860   0.752  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.565  -0.738  -1.885  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.091  -1.521  -1.182  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.814   0.921  -1.147  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.364   1.111  -0.159  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.856  -0.471   0.582  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.416  -0.347   1.537  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.999   2.103   1.835  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.692   1.076   2.456  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.837   3.075   1.189  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.750   2.523  -0.276  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.396   0.515  -0.432  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.449   2.013  -0.452  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.925   0.206   2.028  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.110   1.699   2.020  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.549  -0.931   0.486  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.420  -0.323   1.904  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.376   1.237  -0.785  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.201   1.659   0.739  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.903  -1.697  -0.616  1.00  0.00           H  
HETATM   39  H23 UNL     1      -5.020  -1.057  -2.366  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.466   0.822  -1.340  1.00  0.00           H  
HETATM   41  H25 UNL     1      -6.314  -0.032   0.224  1.00  0.00           H  
HETATM   42  H26 UNL     1      -8.348  -0.832  -0.557  1.00  0.00           H  
HETATM   43  H27 UNL     1      -7.711  -1.030  -2.279  1.00  0.00           H  
HETATM   44  H28 UNL     1      -7.195  -2.145  -0.937  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   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42   43   44
END

HMDB0037312
     RDKit          3D
Decyl butanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.8262   -1.6142    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.8916   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.4546   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    0.1923    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.4111    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.1966    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.3467    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.8630    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    0.0243    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    0.8110    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.1169   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.2048   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.4031   -1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.8286   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -0.1650   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -1.1255   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.0878   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -2.3758    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -0.8597    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.7385   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -1.5213   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.9212   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.1114   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.4709    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.3473    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    2.1030    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.0762    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    3.0750    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.5228   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.5153   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    2.0126   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    0.2062    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.6987    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.9311    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.3232    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.2367   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.6593    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -1.6975   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -1.0574   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656    0.8218   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -0.0325    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3477   -0.8315   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.0302   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954   -2.1454   -0.9367 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  1  0
 11 12  1  0
 12 13  2  0
 12 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
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 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
Decyl butanoic acid	Generator
Butanoic acid, decyl ester	HMDB
Butyric acid, decyl ester	HMDB
Butyric acid, decyl ester (8ci)	HMDB
Decyl butyrate	HMDB
FEMA 2368	HMDB
N-Decyl butanoate	HMDB
Navan	HMDB
Navane	HMDB
Navaron	HMDB
Orbinamon	HMDB
Thiothixene	HMDB
Thiothixine	HMDB
Tiotixene	HMDB
Decyl butyric acid	Generator

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

decyl butanoate

Traditional Name

decyl butanoate

CAS Registry Number

5454-09-1

SMILES

CCCCCCCCCCOC(=O)CCC

InChI Identifier

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

InChI Key

PUCQHFICPFUPKW-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 (LMFA07010422 )

Ontology

Cytoplasm (HMDB: HMDB0037312)
Cell membrane (HMDB: HMDB0037312)

Biofluid or Excreta

Urine (HMDB: HMDB0037312)

Cellular substructure

Extracellular (HMDB: HMDB0037312)
Membrane (HMDB: HMDB0037312)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037312)

Source

Endogenous

Endogenous (HMDB: HMDB0037312)

Animal

Animal (HMDB: HMDB0037312)

Exogenous

Food

Food (HMDB: HMDB0037312)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037312)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037312)

Cellular process

Cell signaling (HMDB: HMDB0037312)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037312)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037312)

Nutrient

Nutrient (HMDB: HMDB0037312)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037312)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037312)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	134.00 to 135.00 °C. @ 8.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.880 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	5.81	ALOGPS
logP	5.06	ChemAxon
logS	-5.4	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	29.96 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]+	158.009	31661259
DarkChem	[M-H]-	156.759	31661259
DeepCCS	[M+H]+	161.276	30932474
DeepCCS	[M-H]-	157.257	30932474
DeepCCS	[M-2H]-	195.13	30932474
DeepCCS	[M+Na]+	170.795	30932474
AllCCS	[M+H]+	162.9	32859911
AllCCS	[M+H-H2O]+	159.6	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.8	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decyl butanoate	CCCCCCCCCCOC(=O)CCC	1826.8	Standard polar	33892256
Decyl butanoate	CCCCCCCCCCOC(=O)CCC	1573.6	Standard non polar	33892256
Decyl butanoate	CCCCCCCCCCOC(=O)CCC	1608.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Decyl butanoate EI-B (Non-derivatized)	splash10-0596-9000000000-0df1e256ba0a8d996fad	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Decyl butanoate EI-B (Non-derivatized)	splash10-0596-9000000000-0df1e256ba0a8d996fad	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9400000000-5889aeea27828b47754d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decyl butanoate 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 - Decyl butanoate 10V, Negative-QTOF	splash10-00or-8390000000-9c82f361d8cfb4419a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 20V, Negative-QTOF	splash10-00kr-9210000000-8bd666291436d8eebee1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 40V, Negative-QTOF	splash10-00ko-9200000000-ecf2003911c6671b9d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 10V, Negative-QTOF	splash10-004r-8290000000-1dbc81883664364b2e09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 20V, Negative-QTOF	splash10-0570-9430000000-8ceefd652fc512e12922	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 40V, Negative-QTOF	splash10-066r-9300000000-6373eecb25a9644d85fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 10V, Positive-QTOF	splash10-004i-4490000000-a9f489a811d9b2b38dd1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 20V, Positive-QTOF	splash10-006x-9710000000-88964c77cf6263fb8e29	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 40V, Positive-QTOF	splash10-0006-9200000000-eb61640edf6609c689ea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 10V, Positive-QTOF	splash10-00g0-9110000000-6c945dde5fc8cdb004d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 20V, Positive-QTOF	splash10-05fr-9000000000-644734c41707478bbeda	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl butanoate 40V, Positive-QTOF	splash10-052f-9000000000-1955fcbaf9a22e0106cb	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

FDB016331

KNApSAcK ID

C00053973

Chemspider ID

199704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

229387

PDB ID

Not Available

ChEBI ID

23580

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1017901

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 Decyl butanoate (HMDB0037312)

MOL for HMDB0037312 (Decyl butanoate)

3D MOL for HMDB0037312 (Decyl butanoate)

3D SDF for HMDB0037312 (Decyl butanoate)

3D-SDF for HMDB0037312 (Decyl butanoate)

PDB for HMDB0037312 (Decyl butanoate)

3D PDB for HMDB0037312 (Decyl butanoate)

SMILES for HMDB0037312 (Decyl butanoate)

INCHI for HMDB0037312 (Decyl butanoate)

Structure for HMDB0037312 (Decyl butanoate)

3D Structure for HMDB0037312 (Decyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra