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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:12 UTC

Update Date

2023-02-21 17:28:24 UTC

HMDB ID

HMDB0040593

Secondary Accession Numbers

HMDB40593

Metabolite Identification

Common Name

2-Propenyl octanoate

Description

2-Propenyl 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 2-Propenyl octanoate.

Structure

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

HMDB0040593
     RDKit          3D
2-Propenyl octanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    6.0162   -0.1028    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -0.7031    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -1.4928   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.0064   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    0.2746   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.0937   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.5846   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.6358    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.9533    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.0808    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.3498    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.5426   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    0.0385    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    0.4912    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.2025   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.6244    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.4668   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -2.5570    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.5302   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2848   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.3603    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.3791    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.9623    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.8910    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.0904    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.0009   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.3910    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.3795   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.4368   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.5937   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    0.9852    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269   -0.6742    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    0.3182   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0040593
     RDKit          3D
2-Propenyl octanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    6.0162   -0.1028    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -0.7031    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -1.4928   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.0064   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    0.2746   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.0937   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.5846   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.6358    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.9533    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.0808    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.3498    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.5426   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    0.0385    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    0.4912    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.2025   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.6244    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.4668   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -2.5570    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.5302   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2848   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.3603    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.3791    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.9623    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.8910    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.0904    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.0009   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.3910    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.3795   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.4368   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.5937   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    0.9852    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269   -0.6742    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    0.3182   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  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      18.933   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      17.599   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       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   13  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   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    4   13                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0040593
HETATM    1  C1  UNL     1       6.016  -0.103   0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.921  -0.703   0.856  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.099  -1.493  -0.097  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.782  -1.006  -0.210  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.458   0.275  -0.590  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.366   1.094  -0.856  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.994   0.585  -0.651  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.513   0.636   0.787  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.945   0.953   0.911  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.804  -0.081   0.173  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.238   0.350   0.376  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.247  -0.543  -0.282  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.618   0.038   0.027  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.660   0.491   1.081  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.297  -0.202  -0.615  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.610  -0.624   1.901  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.540  -1.467  -1.124  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.023  -2.557   0.280  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.833   1.530  -1.180  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.510  -0.285  -1.122  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.087   1.360   1.357  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.662  -0.379   1.233  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.160   1.962   0.557  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.200   0.891   1.982  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.578  -1.090   0.558  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.536  -0.001  -0.903  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.465   0.391   1.461  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.338   1.379  -0.019  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.102  -0.437  -1.392  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.182  -1.594  -0.025  1.00  0.00           H  
HETATM   31  H18 UNL     1      -5.549   0.985   0.633  1.00  0.00           H  
HETATM   32  H19 UNL     1      -6.227  -0.674   0.617  1.00  0.00           H  
HETATM   33  H20 UNL     1      -6.181   0.318  -0.888  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0040593
     RDKit          3D
2-Propenyl octanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    6.0162   -0.1028    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -0.7031    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -1.4928   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.0064   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    0.2746   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.0937   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.5846   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.6358    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.9533    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.0808    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.3498    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.5426   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    0.0385    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    0.4912    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.2025   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.6244    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.4668   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -2.5570    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.5302   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2848   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.3603    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.3791    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.9623    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.8910    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.0904    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.0009   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.3910    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.3795   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.4368   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.5937   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    0.9852    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269   -0.6742    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    0.3182   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propenyl octanoic acid	Generator
2-Propenyl octylate	HMDB
Allocohep	HMDB
Allyl caprylate	HMDB
Allyl N-caprylate	HMDB
Allyl N-octanoate	HMDB
Allyl octanoate	HMDB
Allyl octylate	HMDB
FEMA 2037	HMDB
Octanoic acid, 2-propen-1-yl ester	HMDB
Octanoic acid, 2-propenyl ester	HMDB
Octanoic acid, allyl ester	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

prop-2-en-1-yl octanoate

Traditional Name

prop-2-en-1-yl octanoate

CAS Registry Number

4230-97-1

SMILES

CCCCCCCC(=O)OCC=C

InChI Identifier

InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3

InChI Key

PZGMUSDNQDCNAG-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: HMDB0040593)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040593)

Source

Endogenous

Endogenous (HMDB: HMDB0040593)

Animal

Animal (HMDB: HMDB0040593)

Exogenous

Food

Food (HMDB: HMDB0040593)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040593)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040593)

Cellular process

Cell signaling (HMDB: HMDB0040593)

Biochemical process

Lipid transport (HMDB: HMDB0040593)

Role

Biological role

Energy storage (HMDB: HMDB0040593)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040593)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	87.00 to 88.00 °C. @ 5.50 mm Hg	The Good Scents Company Information System
Water Solubility	14.54 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.147 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.58	ChemAxon
logS	-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	9	ChemAxon
Refractivity	54.21 m³·mol⁻¹	ChemAxon
Polarizability	22.69 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]+	146.464	31661259
DarkChem	[M-H]-	142.818	31661259
DeepCCS	[M+H]+	149.455	30932474
DeepCCS	[M-H]-	145.866	30932474
DeepCCS	[M-2H]-	183.706	30932474
DeepCCS	[M+Na]+	158.915	30932474
AllCCS	[M+H]+	148.0	32859911
AllCCS	[M+H-H2O]+	144.3	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenyl octanoate	CCCCCCCC(=O)OCC=C	1571.0	Standard polar	33892256
2-Propenyl octanoate	CCCCCCCC(=O)OCC=C	1236.7	Standard non polar	33892256
2-Propenyl octanoate	CCCCCCCC(=O)OCC=C	1306.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Propenyl octanoate EI-B (Non-derivatized)	splash10-0a6u-9200000000-9c58916f7999e9c1a456	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Propenyl octanoate EI-B (Non-derivatized)	splash10-0a6u-9200000000-9c58916f7999e9c1a456	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9200000000-a3a7cad8e3b4feb3a1f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl 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 - 2-Propenyl octanoate 10V, Positive-QTOF	splash10-000i-1900000000-703ba437787ca7abb879	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 20V, Positive-QTOF	splash10-0573-9700000000-69cb2fedaebf15926b2b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 40V, Positive-QTOF	splash10-0006-9000000000-2e313bb6b78f08e76b47	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 10V, Negative-QTOF	splash10-003r-2900000000-607fec8c65b8da54f3cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 20V, Negative-QTOF	splash10-002f-3900000000-9d2dc9156f4bd86301c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 40V, Negative-QTOF	splash10-054y-9200000000-638dc7f18f26d4f7ee4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 10V, Positive-QTOF	splash10-0a4i-9300000000-dfb020a42021a6793bc6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 20V, Positive-QTOF	splash10-0a4l-9000000000-0c99d46050b4dc91de4d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-bb88eb38ed33a5b43d40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 10V, Negative-QTOF	splash10-001i-1900000000-c7c22693d52a38f8b52c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 20V, Negative-QTOF	splash10-0a5c-2900000000-5f9ae031304c13298529	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl octanoate 40V, Negative-QTOF	splash10-0a4i-9300000000-130ca4207cefee210fa9	2021-09-25	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

FDB020379

KNApSAcK ID

Not Available

Chemspider ID

19046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20219

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002871

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 2-Propenyl octanoate (HMDB0040593)

MOL for HMDB0040593 (2-Propenyl octanoate)

3D MOL for HMDB0040593 (2-Propenyl octanoate)

3D SDF for HMDB0040593 (2-Propenyl octanoate)

3D-SDF for HMDB0040593 (2-Propenyl octanoate)

PDB for HMDB0040593 (2-Propenyl octanoate)

3D PDB for HMDB0040593 (2-Propenyl octanoate)

SMILES for HMDB0040593 (2-Propenyl octanoate)

INCHI for HMDB0040593 (2-Propenyl octanoate)

Structure for HMDB0040593 (2-Propenyl octanoate)

3D Structure for HMDB0040593 (2-Propenyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra