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Showing metabocard for 2-Propenyl hexanoate (HMDB0040210)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:52 UTC
Update Date2023-02-21 17:27:54 UTC
HMDB IDHMDB0040210
Secondary Accession Numbers
  • HMDB40210
Metabolite Identification
Common Name2-Propenyl hexanoate
Description2-Propenyl hexanoate, also known as allyl caproate, allocopen, or allyl hexanoate is an organic compound with the formula C5H11CO2CH2CH=CH2. It is a colorless liquid, although commercial samples appear yellowish. It occurs naturally in pineapples. It belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Propenyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Allyl hexanoate is employed principally in the formulation of pineapple flavors but it can also be used for peach and apricot essences and for apple blossom, peach blossom, and wisteria perfume compositions. It is an ingredient of some lipstick perfumes. It also adds a sweet juicy note to citrus flavors.
Structure
Data?1677000474
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040210 (2-Propenyl hexanoate)


  Mrv1652305261923552D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  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  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040210 (2-Propenyl hexanoate)

HMDB0040210
     RDKit          3D
2-Propenyl hexanoate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.4867    0.7278   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -0.2583   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.0318   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.3879    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.2105   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    0.3263   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -0.6488    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.3072   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -0.7292    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.3653   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    1.1382   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    1.7529   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    0.4850    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -1.2855   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -0.4529   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.1223   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.1503    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.7381    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.7596   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.8664   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -1.7843    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -0.1090    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.8210   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.6778    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    1.3891   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.5858    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.4738   -0.3755 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
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0040210 (2-Propenyl hexanoate)


  Mrv1652305261923552D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  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  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040210

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

> <INCHI_KEY>
RCSBILYQLVXLJG-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.51613254861769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl hexanoate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.6880400069999997

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043324084930123

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.00540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl caproate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040210 (2-Propenyl hexanoate)

HMDB0040210
     RDKit          3D
2-Propenyl hexanoate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.4867    0.7278   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -0.2583   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.0318   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.3879    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.2105   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    0.3263   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -0.6488    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.3072   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -0.7292    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.3653   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    1.1382   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    1.7529   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    0.4850    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -1.2855   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -0.4529   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.1223   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.1503    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.7381    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.7596   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.8664   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -1.7843    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -0.1090    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.8210   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.6778    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    1.3891   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.5858    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.4738   -0.3755 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
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0040210 (2-Propenyl hexanoate)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0040210 (2-Propenyl hexanoate)

COMPND    HMDB0040210
HETATM    1  C1  UNL     1      -5.487   0.728  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.636  -0.258  -0.253  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.311   0.032  -0.865  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.291  -0.388   0.003  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.968  -0.211  -0.373  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.744   0.326  -1.492  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.151  -0.649   0.533  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.454  -0.307  -0.185  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.642  -0.729   0.688  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.897  -0.365  -0.077  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.853   1.138  -0.295  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.247   1.753  -0.245  1.00  0.00           H  
HETATM   13  H2  UNL     1      -6.443   0.485   0.435  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.875  -1.285  -0.020  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.263  -0.453  -1.867  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.200   1.122  -1.034  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.077  -0.150   1.509  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.028  -1.738   0.646  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.522   0.760  -0.417  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.458  -0.866  -1.143  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.583  -1.784   0.950  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.644  -0.109   1.607  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.787  -0.821  -1.096  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.815  -0.678   0.430  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.308   1.389  -1.232  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.342   1.586   0.560  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.906   1.474  -0.375  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0040210 (2-Propenyl hexanoate)

CCCCCC(=O)OCC=C
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INCHI for HMDB0040210 (2-Propenyl hexanoate)

InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Propenyl hexanoic acidGenerator
2-Propenyl N-hexanoateHMDB
AllocopenHMDB
Allyl caproateHMDB, MeSH
Allyl hexanoateHMDB
Allyl N-caproateHMDB
Allyl N-hexanoateHMDB
Allylester kyseliny kapronoveHMDB
FEMA 2032HMDB
Hexanoic acid, 2-propen-1-yl esterHMDB
Hexanoic acid, 2-propenyl esterHMDB
Hexanoic acid, allyl esterHMDB
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Nameprop-2-en-1-yl hexanoate
Traditional Nameallyl caproate
CAS Registry Number123-68-2
SMILES
CCCCCC(=O)OCC=C
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChI KeyRCSBILYQLVXLJG-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility136.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.128 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.02ALOGPS
logP2.69ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.01 m³·mol⁻¹ChemAxon
Polarizability18.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.25531661259
DarkChem[M-H]-135.17631661259
DeepCCS[M+H]+140.20430932474
DeepCCS[M-H]-137.43930932474
DeepCCS[M-2H]-174.51130932474
DeepCCS[M+Na]+149.49930932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.732859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-144.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.35 minutes32390414
Predicted by Siyang on May 30, 202216.4115 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.82 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2277.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid548.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid209.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid365.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid666.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid726.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1428.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid465.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1468.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid474.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate557.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA534.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl hexanoateCCCCCC(=O)OCC=C1376.4Standard polar33892256
2-Propenyl hexanoateCCCCCC(=O)OCC=C1045.8Standard non polar33892256
2-Propenyl hexanoateCCCCCC(=O)OCC=C1105.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019922
KNApSAcK IDC00053314
Chemspider ID29006
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31266
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.