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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:19 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032533
Secondary Accession Numbers
  • HMDB32533
Metabolite Identification
Common Nametrans-3-Hexenyl acetate
Descriptiontrans-3-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). trans-3-Hexenyl acetate is a banana, fruity, and green tasting compound. trans-3-Hexenyl acetate has been detected, but not quantified in, several different foods, such as blackberries (Rubus), corns (Zea mays), evergreen blackberries (Rubus laciniatus), and prickly pears (Opuntia). This could make trans-3-hexenyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on trans-3-Hexenyl acetate.
Structure
Data?1563862272
Synonyms
ValueSource
trans-3-Hexenyl acetic acidGenerator
(3E)-3-Hexenyl acetateHMDB
(3E)-Hexenyl acetateHMDB
(e)-3-Hexen-1-ol acetateHMDB
(e)-3-Hexen-1-yl acetateHMDB
(e)-3-Hexenol acetateHMDB
(e)-3-Hexenyl acetateHMDB
(e)-Hex-3-enol acetateHMDB
(e)-Hex-3-enyl acetateHMDB
1-Acetate(3E)-3-hexen-1-olHMDB
3-Hexen-1-ol, 1-acetateHMDB
3-HexenylacetateHMDB
Acetate(3E)-3-hexen-1-olHMDB
Acetate(e)-3-hexen-1-olHMDB
trans-3-Hexen-1-ol, acetateHMDB
3E-Hexenyl acetic acidGenerator
3-Hexenyl acetateMeSH
cis-3-Hexenyl acetateMeSH
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(3E)-hex-3-en-1-yl acetate
Traditional Namecis-3-hexenylacetate
CAS Registry Number3681-82-1
SMILES
CC\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
InChI KeyNPFVOOAXDOBMCE-SNAWJCMRSA-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
Disposition

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point174.00 to 175.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility480.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.400 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP2.47ALOGPS
logP1.77ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.6 m³·mol⁻¹ChemAxon
Polarizability16.67 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]+133.81831661259
DarkChem[M-H]-130.29131661259
DeepCCS[M+H]+134.56930932474
DeepCCS[M-H]-131.7730932474
DeepCCS[M-2H]-168.50330932474
DeepCCS[M+Na]+143.47330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-3-Hexenyl acetateCC\C=C\CCOC(C)=O1380.7Standard polar33892256
trans-3-Hexenyl acetateCC\C=C\CCOC(C)=O994.5Standard non polar33892256
trans-3-Hexenyl acetateCC\C=C\CCOC(C)=O1036.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-3-Hexenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-f3f472ab4758a248cc532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-3-Hexenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-3-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 - trans-3-Hexenyl acetate 10V, Positive-QTOFsplash10-0006-4900000000-5520b4c1a8e0f15f98a32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 20V, Positive-QTOFsplash10-001i-9200000000-0c1cce4833b8fb266c602016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-36ca2a715407a2dd76802016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 10V, Negative-QTOFsplash10-0006-7900000000-db796ac26e9c69e965282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 20V, Negative-QTOFsplash10-0a4l-9200000000-289d9b380c452347bbc52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-c8bb62799d02cf5f0d9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 10V, Negative-QTOFsplash10-0a4l-9500000000-24eb76b62584688443552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-1411093172d173726d272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 10V, Positive-QTOFsplash10-053r-9000000000-a56ff074a6b1befb6aa12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-d9067f1965f70e27bba92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-3-Hexenyl acetate 40V, Positive-QTOFsplash10-0a4i-9000000000-2a8e4bb754618aaff1ec2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010403
KNApSAcK IDC00053840
Chemspider ID4509429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352557
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1130931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .