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Showing metabocard for 2-Hexenyl acetate (HMDB0040212)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:58 UTC
Update Date2023-02-21 17:27:55 UTC
HMDB IDHMDB0040212
Secondary Accession Numbers
  • HMDB40212
Metabolite Identification
Common Name2-Hexenyl acetate
Description2-Hexenyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Hexenyl acetate is a sweet, apple skin, and banana peel tasting compound. 2-Hexenyl acetate has been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), fruits, blackberries (Rubus), thornless blackberries (Rubus ulmifolius), and evergreen blackberries (Rubus laciniatus). This could make 2-hexenyl acetate a potential biomarker for the consumption of these foods. 2-Hexenyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Hexenyl acetate.
Structure
Data?1677000475
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040212 (2-Hexenyl acetate)


  Mrv0541 05061311422D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040212 (2-Hexenyl acetate)

HMDB0040212
     RDKit          3D
2-Hexenyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.0753    0.7330    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.2278    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    0.5887   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.3741   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.4708    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.4421   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.7386   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.0334    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.7009   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.0247    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.2911    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    1.6921    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.0097   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.7710   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -0.9536    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    1.2734   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.1240    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.9696   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.1558    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.1188    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0257   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.7528   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    0.2167   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.5625    0.7970 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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3D SDF for HMDB0040212 (2-Hexenyl acetate)


  Mrv0541 05061311422D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040212

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+

> <INCHI_KEY>
HRHOWZHRCRZVCU-AATRIKPKSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.68773585448831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hex-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9295704896666663

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0044156508295154

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.45100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexen-1-ol, acetate, (2E)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040212 (2-Hexenyl acetate)

HMDB0040212
     RDKit          3D
2-Hexenyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.0753    0.7330    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.2278    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    0.5887   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.3741   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.4708    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.4421   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.7386   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.0334    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.7009   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.0247    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.2911    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    1.6921    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.0097   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.7710   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -0.9536    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    1.2734   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.1240    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.9696   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.1558    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.1188    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0257   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.7528   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    0.2167   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.5625    0.7970 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0040212 (2-Hexenyl acetate)

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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0040212 (2-Hexenyl acetate)

COMPND    HMDB0040212
HETATM    1  C1  UNL     1      -4.075   0.733   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.002  -0.228   0.089  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.742   0.589  -0.212  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.700  -0.374  -0.659  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.431  -0.471   0.031  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.454  -1.442  -0.441  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.640  -0.739  -0.743  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.248  -0.033   0.280  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.510   0.701  -0.093  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.823   0.025   1.450  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.681   0.291   1.367  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.616   1.692   0.905  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.740   1.010  -0.284  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.275  -0.771  -0.836  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.821  -0.954   0.895  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.931   1.273  -1.047  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.410   1.124   0.701  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.906  -0.970  -1.545  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.564   0.156   0.903  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.719  -2.119   0.412  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.081  -2.026  -1.291  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.245   1.753  -0.264  1.00  0.00           H  
HETATM   23  H13 UNL     1       5.000   0.217  -0.962  1.00  0.00           H  
HETATM   24  H14 UNL     1       5.184   0.563   0.797  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   22   23   24
END
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SMILES for HMDB0040212 (2-Hexenyl acetate)

CCC\C=C\COC(C)=O
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INCHI for HMDB0040212 (2-Hexenyl acetate)

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-Hexen-1-ol acetateChEBI
(e)-2-Hexenyl acetateChEBI
trans-2-Hexen-1-yl acetateChEBI
trans-2-Hexenyl acetateChEBI
trans-Hex-2-en-1-yl acetateChEBI
trans-Hex-2-enyl acetateChEBI
(e)-2-Hexen-1-ol acetic acidGenerator
(e)-2-Hexenyl acetic acidGenerator
trans-2-Hexen-1-yl acetic acidGenerator
trans-2-Hexenyl acetic acidGenerator
trans-Hex-2-en-1-yl acetic acidGenerator
trans-Hex-2-enyl acetic acidGenerator
2-Hexenyl acetic acidGenerator
(2E)-2-Hexenyl acetateHMDB
(e)-2-Hexen-1-yl acetateHMDB
(e)-Hex-2-enyl acetateHMDB
2-Hexen-1-ol acetateHMDB
2-Hexen-1-yl-acetateHMDB
FEMA 2564HMDB
Hex-2-en-1-yl acetateHMDB
Hex-2-enyl acetateHMDB
trans-2-HEXENYLACETATEHMDB
2E-Hexenyl acetic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(2E)-hex-2-en-1-yl acetate
Traditional Name2-hexen-1-ol, acetate, (2E)-
CAS Registry Number2497-18-9
SMILES
CCC\C=C\COC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChI KeyHRHOWZHRCRZVCU-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point165.00 to 166.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility480.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.580 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.95 g/LALOGPS
logP2.58ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.45 m³·mol⁻¹ChemAxon
Polarizability16.69 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]+133.94231661259
DarkChem[M-H]-130.43131661259
DeepCCS[M+H]+134.52730932474
DeepCCS[M-H]-131.80630932474
DeepCCS[M-2H]-168.49730932474
DeepCCS[M+Na]+143.38830932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.032859911
AllCCS[M+Na]+139.132859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-140.732859911

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, 2022.5.94 minutes32390414
Predicted by Siyang on May 30, 202216.0465 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2199.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid494.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid364.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid642.1 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 Acid627.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)135.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1370.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid483.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1452.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid456.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate530.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA469.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water25.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexenyl acetateCCC\C=C\COC(C)=O1351.9Standard polar33892256
2-Hexenyl acetateCCC\C=C\COC(C)=O992.5Standard non polar33892256
2-Hexenyl acetateCCC\C=C\COC(C)=O1047.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-3a62a93aa8045a5352a22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-3a62a93aa8045a5352a22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9000000000-c9e985d7e70dc3569a3d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 10V, Positive-QTOFsplash10-0006-8900000000-d311e3620f82d1d8465a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 20V, Positive-QTOFsplash10-001i-9100000000-fdf805a07bc4a9e530052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-a96b6c79ac322447337b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 10V, Negative-QTOFsplash10-0006-9700000000-4911ed46b15fcb80cfb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-f17cb1bbd55053f2327e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-f9292264d40c1a876e3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 10V, Negative-QTOFsplash10-0a5c-9400000000-20d59d12910c4b7944612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-2dd5b2af253237ee630d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 10V, Positive-QTOFsplash10-053u-9000000000-3c6d149b323315fc5e552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 20V, Positive-QTOFsplash10-0a4l-9000000000-eeabb6e15f275ace0c992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl acetate 40V, Positive-QTOFsplash10-0a4l-9000000000-65c131ad65f4cd88dd372021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB019924
KNApSAcK IDC00035766
Chemspider ID2015096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2733294
PDB IDNot Available
ChEBI ID141209
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .