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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
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
Disposition
ProcessNot Available
Role
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 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.. .