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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:27 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036217

Secondary Accession Numbers

HMDB36217

Metabolite Identification

Common Name

Pentyl octanoate

Description

Pentyl octanoate 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 small amount of articles have been published on Pentyl octanoate.

Structure

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

HMDB0036217
     RDKit          3D
Pentyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.7491    0.1797   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.0801   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4883    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.8605    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.0550    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.6231   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.5098   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7732   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.4567   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    1.4011   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.7734    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.2866   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -0.9206   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.0481   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -0.7338   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    0.8484   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041   -0.7786   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    0.6684    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.9615   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    0.8191   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    0.2773    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -1.3991    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.2778    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -1.8168    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.5244    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.8832    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.3482   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.1633   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    2.3780    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.8819   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.3098    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.5768    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1120   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    0.1934   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -1.6923   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -1.4519    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.5073   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.8451    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -0.5111    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -1.8331   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -0.5516   -0.8153 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061308572D          

 15 14  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  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 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036217

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
GJWGZSBNFSBUPX-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.765651898909926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl octanoate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.614395193333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727872081931

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.51930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid, pentyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036217
     RDKit          3D
Pentyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.7491    0.1797   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.0801   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4883    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.8605    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.0550    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.6231   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.5098   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7732   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.4567   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    1.4011   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.7734    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.2866   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -0.9206   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.0481   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -0.7338   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    0.8484   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041   -0.7786   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    0.6684    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.9615   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    0.8191   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    0.2773    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -1.3991    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.2778    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -1.8168    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.5244    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.8832    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.3482   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.1633   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    2.3780    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.8819   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.3098    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.5768    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1120   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    0.1934   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -1.6923   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -1.4519    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.5073   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.8451    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -0.5111    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -1.8331   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -0.5516   -0.8153 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.601   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.932   4.001   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   10                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    6   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   15                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0036217
HETATM    1  C1  UNL     1      -6.749   0.180  -0.357  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.224  -0.080  -0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.741  -0.488   0.802  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.355  -0.861   1.052  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.220   0.055   0.896  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.957   0.623  -0.452  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.719   1.510  -0.517  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.515   0.773  -0.212  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.552  -0.457  -0.009  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.759   1.401  -0.125  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.962   0.773   0.156  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.368  -0.287  -0.803  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.672  -0.921  -0.459  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.831   0.048  -0.434  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.079  -0.734  -0.079  1.00  0.00           C  
HETATM   16  H1  UNL     1      -7.059   0.848  -1.170  1.00  0.00           H  
HETATM   17  H2  UNL     1      -7.304  -0.779  -0.457  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.888   0.668   0.616  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.120  -0.961  -1.219  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.860   0.819  -0.986  1.00  0.00           H  
HETATM   21  H6  UNL     1      -5.092   0.277   1.563  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.376  -1.399   1.096  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.334  -1.278   2.130  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.100  -1.817   0.477  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.293  -0.524   1.209  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.222   0.883   1.678  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.780   1.348  -0.741  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.939  -0.163  -1.211  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.896   2.378   0.147  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.686   1.882  -1.583  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.892   0.310   1.183  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.754   1.577   0.151  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.616  -1.112  -0.845  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.485   0.193  -1.815  1.00  0.00           H  
HETATM   35  H20 UNL     1       4.916  -1.692  -1.223  1.00  0.00           H  
HETATM   36  H21 UNL     1       4.613  -1.452   0.509  1.00  0.00           H  
HETATM   37  H22 UNL     1       5.975   0.507  -1.449  1.00  0.00           H  
HETATM   38  H23 UNL     1       5.722   0.845   0.302  1.00  0.00           H  
HETATM   39  H24 UNL     1       7.426  -0.511   0.949  1.00  0.00           H  
HETATM   40  H25 UNL     1       6.886  -1.833  -0.111  1.00  0.00           H  
HETATM   41  H26 UNL     1       7.894  -0.552  -0.815  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   39   40   41
END

HMDB0036217
     RDKit          3D
Pentyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.7491    0.1797   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.0801   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4883    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.8605    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.0550    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.6231   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.5098   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7732   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.4567   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    1.4011   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.7734    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.2866   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -0.9206   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.0481   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -0.7338   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    0.8484   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041   -0.7786   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    0.6684    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.9615   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    0.8191   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    0.2773    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -1.3991    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.2778    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -1.8168    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.5244    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.8832    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.3482   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.1633   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    2.3780    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.8819   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.3098    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.5768    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1120   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    0.1934   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -1.6923   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -1.4519    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.5073   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.8451    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -0.5111    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -1.8331   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -0.5516   -0.8153 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentyl octanoic acid	Generator
Amyl caprylate	HMDB
Amyl octanoate	HMDB
Amyl octanoate, mixture OF isomers	HMDB
Amyl octoate	HMDB
Amyl octylate	HMDB
FEMA 2079	HMDB
N-Amyl N-octanoate	HMDB
N-Amyl octanoate	HMDB
N-Caprylic acid N-amyl ester	HMDB
Octanoic acid, pentyl ester	HMDB
Pentyl octylate	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

pentyl octanoate

Traditional Name

octanoic acid, pentyl ester

CAS Registry Number

638-25-5

SMILES

CCCCCCCC(=O)OCCCCC

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

InChI Key

GJWGZSBNFSBUPX-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

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036217)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036217)

Source

Endogenous

Endogenous (HMDB: HMDB0036217)

Animal

Animal (HMDB: HMDB0036217)

Exogenous

Food

Food (HMDB: HMDB0036217)

Exogenous (HMDB: HMDB0036217)

Process

Role

Biological role

Energy source (HMDB: HMDB0036217)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036217)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036217)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-34 - -35 °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	0.0043 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.61	ChemAxon
logS	-4.7	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	11	ChemAxon
Refractivity	63.52 m³·mol⁻¹	ChemAxon
Polarizability	27.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	154.737	31661259
DarkChem	[M-H]-	151.626	31661259
DeepCCS	[M+H]+	157.039	30932474
DeepCCS	[M-H]-	154.099	30932474
DeepCCS	[M-2H]-	190.925	30932474
DeepCCS	[M+Na]+	166.588	30932474
AllCCS	[M+H]+	158.4	32859911
AllCCS	[M+H-H2O]+	155.0	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	158.6	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	161.5	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.	9.5 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3652 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2778.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	698.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	260.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	420.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	946.0 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	902.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1919.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	584.2 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	1829.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	677.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	485.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	626.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	623.1 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentyl octanoate	CCCCCCCC(=O)OCCCCC	1721.2	Standard polar	33892256
Pentyl octanoate	CCCCCCCC(=O)OCCCCC	1449.0	Standard non polar	33892256
Pentyl octanoate	CCCCCCCC(=O)OCCCCC	1507.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentyl octanoate CI-B (Non-derivatized)	splash10-014i-0190000000-44db1f781b49e1777092	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl octanoate EI-B (Non-derivatized)	splash10-05bg-9300000000-3a1c4bd12668cd0b03e5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl octanoate EI-B (Non-derivatized)	splash10-05bf-9200000000-6ccbfca2b3d37be0078c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl octanoate CI-B (Non-derivatized)	splash10-014i-0190000000-44db1f781b49e1777092	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl octanoate EI-B (Non-derivatized)	splash10-05bg-9300000000-3a1c4bd12668cd0b03e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl octanoate EI-B (Non-derivatized)	splash10-05bf-9200000000-6ccbfca2b3d37be0078c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0629-9400000000-a99e60115b34087f4200	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl 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 - Pentyl octanoate 10V, Positive-QTOF	splash10-014i-2690000000-d43e9e630c14d01f2d5c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 20V, Positive-QTOF	splash10-00p1-9610000000-494633b3d3809d96a9d5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 40V, Positive-QTOF	splash10-0596-9100000000-802020c1cbca536df1fc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 10V, Negative-QTOF	splash10-03fr-2890000000-e84778c3ae46a817a304	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 20V, Negative-QTOF	splash10-002f-3910000000-56cd9eee8b3784183d1e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 40V, Negative-QTOF	splash10-002g-9400000000-4107d9d36b08bf8cca38	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 10V, Positive-QTOF	splash10-014i-6390000000-4b1ff261cb30437f7072	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 20V, Positive-QTOF	splash10-05fr-9000000000-ad1d712381bbfe6a530a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-d426856f9b11a8207166	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 10V, Negative-QTOF	splash10-03di-0090000000-ef4a36050c166d48c88f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 20V, Negative-QTOF	splash10-06r6-1930000000-001b6b5c1d84ef5672ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl octanoate 40V, Negative-QTOF	splash10-004r-9600000000-f88caf5b60a84da15c82	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

FDB015075

KNApSAcK ID

Not Available

Chemspider ID

55131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61185

PDB ID

Not Available

ChEBI ID

Not Available

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 Pentyl octanoate (HMDB0036217)

MOL for HMDB0036217 (Pentyl octanoate)

3D MOL for HMDB0036217 (Pentyl octanoate)

3D SDF for HMDB0036217 (Pentyl octanoate)

3D-SDF for HMDB0036217 (Pentyl octanoate)

PDB for HMDB0036217 (Pentyl octanoate)

3D PDB for HMDB0036217 (Pentyl octanoate)

SMILES for HMDB0036217 (Pentyl octanoate)

INCHI for HMDB0036217 (Pentyl octanoate)

Structure for HMDB0036217 (Pentyl octanoate)

3D Structure for HMDB0036217 (Pentyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra