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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:55:48 UTC

Update Date

2023-02-21 17:23:54 UTC

HMDB ID

HMDB0034134

Secondary Accession Numbers

HMDB34134

Metabolite Identification

Common Name

Octyl propanoate

Description

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

Structure

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

HMDB0034134
     RDKit          3D
Octyl propanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.1962    1.2377   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.7687    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.6646    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.8447    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.0466    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.1723    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.5864    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.8416   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.2359   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.0293   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.8939   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    0.4547    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    1.9286   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.9472   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.8163   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.3756   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.4157    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.7419    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.3303    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.9789    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.5631   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.9299    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.0416    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.3623    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4615    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    0.3003   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.0504    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -2.1630   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -2.9731   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.7515   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    0.2401    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.1178   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    2.4255   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    2.0752   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    2.4587    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0034134
     RDKit          3D
Octyl propanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.1962    1.2377   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.7687    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.6646    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.8447    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.0466    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.1723    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.5864    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.8416   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.2359   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.0293   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.8939   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    0.4547    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    1.9286   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.9472   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.8163   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.3756   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.4157    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.7419    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.3303    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.9789    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.5631   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.9299    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.0416    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.3623    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4615    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    0.3003   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.0504    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -2.1630   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -2.9731   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.7515   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    0.2401    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.1178   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    2.4255   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    2.0752   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    2.4587    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.739   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      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0034134
HETATM    1  C1  UNL     1       4.196   1.238  -0.709  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.087   0.769   0.739  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.639  -0.665   0.717  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.288  -0.845   0.027  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.274  -0.047   0.767  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.097  -0.172   0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.567  -1.586   0.056  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.861  -1.842  -0.614  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.008  -1.236  -0.217  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.488   0.029  -0.286  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.774   0.894  -0.846  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.804   0.455   0.260  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.967   1.929  -0.014  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.362   1.947  -0.937  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.128   1.816  -0.858  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.213   0.376  -1.408  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.454   1.416   1.341  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.148   0.742   1.124  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.362  -1.330   0.221  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.461  -0.979   1.782  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.382  -0.563  -1.026  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.066  -1.930   0.123  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.566   1.042   0.731  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.172  -0.362   1.821  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.819   0.461   0.715  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.104   0.300  -0.912  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.525  -2.050   1.097  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.263  -2.163  -0.480  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.031  -2.973  -0.528  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.664  -1.752  -1.729  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.836   0.240   1.369  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.590  -0.118  -0.273  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.969   2.426  -0.184  1.00  0.00           H  
HETATM   34  H21 UNL     1      -5.546   2.075  -0.940  1.00  0.00           H  
HETATM   35  H22 UNL     1      -5.411   2.459   0.858  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   31   32
CONECT   13   33   34   35
END

HMDB0034134
     RDKit          3D
Octyl propanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.1962    1.2377   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.7687    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.6646    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.8447    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.0466    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.1723    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.5864    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.8416   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.2359   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.0293   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.8939   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    0.4547    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    1.9286   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.9472   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.8163   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.3756   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.4157    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.7419    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.3303    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.9789    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.5631   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.9299    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.0416    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.3623    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4615    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    0.3003   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.0504    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -2.1630   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -2.9731   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.7515   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    0.2401    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.1178   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    2.4255   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    2.0752   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    2.4587    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
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View in JSmol View Stereo Labels

Synonyms

Value	Source
Octyl propanoic acid	Generator
FEMA 2813	HMDB
N-Octyl propanoate	HMDB
N-Octyl propionate	HMDB
Octyl propionate	HMDB
Propanoic acid, octyl ester	HMDB
Propionic acid, octyl ester	HMDB
Propionic acid, octyl ester (8ci)	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

octyl propanoate

Traditional Name

propanoic acid, octyl ester

CAS Registry Number

142-60-9

SMILES

CCCCCCCCOC(=O)CC

InChI Identifier

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3

InChI Key

CEQGYPPMTKWBIU-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
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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034134)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034134)

Source

Endogenous

Endogenous (HMDB: HMDB0034134)

Plant

Plant (HMDB: HMDB0034134)

Animal

Animal (HMDB: HMDB0034134)

Exogenous

Food

Food (HMDB: HMDB0034134)

Vegetable

Root vegetable

Parsnip (FooDB: FOOD00129)

Exogenous (HMDB: HMDB0034134)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034134)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034134)

Lipid metabolism pathway (HMDB: HMDB0034134)

Cellular process

Cell signaling (HMDB: HMDB0034134)

Biochemical process

Lipid transport (HMDB: HMDB0034134)

Role

Biological role

Energy source (HMDB: HMDB0034134)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034134)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034134)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-42.6 °C	Not Available
Boiling Point	228.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	10.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.352 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.48	ALOGPS
logP	3.73	ChemAxon
logS	-3.9	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	9	ChemAxon
Refractivity	54.32 m³·mol⁻¹	ChemAxon
Polarizability	23.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.262	31661259
DarkChem	[M-H]-	142.965	31661259
DeepCCS	[M+H]+	147.955	30932474
DeepCCS	[M-H]-	144.093	30932474
DeepCCS	[M-2H]-	181.878	30932474
DeepCCS	[M+Na]+	157.371	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.3	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	150.3	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	153.8	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.	8.38 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5697 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2506.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	611.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	227.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	373.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	808.4 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	808.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1631.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	517.5 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	1618.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	584.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	597.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	564.4 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl propanoate	CCCCCCCCOC(=O)CC	1536.6	Standard polar	33892256
Octyl propanoate	CCCCCCCCOC(=O)CC	1296.9	Standard non polar	33892256
Octyl propanoate	CCCCCCCCOC(=O)CC	1331.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl propanoate EI-B (Non-derivatized)	splash10-0a6r-9000000000-85a6c9399d2a9ba7b4c4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl propanoate EI-B (Non-derivatized)	splash10-0a6r-9000000000-85a6c9399d2a9ba7b4c4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-b67e775a55fdb525ffc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a59-9100000000-01ef5ed3e12932a3adbf	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 10V, Positive-QTOF	splash10-000i-3900000000-7413231c08f8b47f7228	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 20V, Positive-QTOF	splash10-08fr-8900000000-4cdc7a6022b939267644	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-6cb677136c5e5649595e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 10V, Negative-QTOF	splash10-052r-6900000000-8f621977b1b7c7d57aa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 20V, Negative-QTOF	splash10-05fr-9300000000-2a3ca9dfbbbf8b1226d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 40V, Negative-QTOF	splash10-0a4i-9100000000-11d77316993de82e0175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 10V, Positive-QTOF	splash10-0a4i-9100000000-c44860c8df8c7dc68ea0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-063331321b676f22b130	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-73c61857d8ee37c03729	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 10V, Negative-QTOF	splash10-00fr-8900000000-262de22301f739e05cae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 20V, Negative-QTOF	splash10-00di-9300000000-d5d86ebfa74072e6d7be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl propanoate 40V, Negative-QTOF	splash10-05fr-9200000000-5de861e5f6221089e06b	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB012408

KNApSAcK ID

C00057059

Chemspider ID

55048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61096

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Octyl propanoate (HMDB0034134)

MOL for HMDB0034134 (Octyl propanoate)

3D MOL for HMDB0034134 (Octyl propanoate)

3D SDF for HMDB0034134 (Octyl propanoate)

3D-SDF for HMDB0034134 (Octyl propanoate)

PDB for HMDB0034134 (Octyl propanoate)

3D PDB for HMDB0034134 (Octyl propanoate)

SMILES for HMDB0034134 (Octyl propanoate)

INCHI for HMDB0034134 (Octyl propanoate)

Structure for HMDB0034134 (Octyl propanoate)

3D Structure for HMDB0034134 (Octyl propanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra