Record Information
Version1.0
Creation date2010-04-08 22:07:55 UTC
Update date2019-11-26 03:02:04 UTC
Primary IDFDB008090
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-2-Hexen-1-ol
Description2-Hexen-1-ol, also known as (e)-2-hexenol or trans-2-hexenol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-hexen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Hexen-1-ol.
CAS Number928-95-0
Structure
Thumb
Synonyms
SynonymSource
(e)-2-Hexen-1-olChEBI
(e)-2-HexenolChEBI
2-(e)-HexenolChEBI
trans-2-Hexen-1-olChEBI
trans-2-HexenolChEBI
trans-Hex-2-en-1-olChEBI
2-HexenolHMDB
2-Hexenyl alcoholHMDB
3-Propylallyl alcoholHMDB
FEMA 2562HMDB
Hex-2-en-1-olHMDB
(2E)-2-Hexen-1-olHMDB
(E)-2-Hexene-1-olHMDB
1-Hydroxy-2-trans-hexeneHMDB
2-Hexen-1-olHMDB
n-Hex-trans-2-en-1-olHMDB
trans-2-Hexene-1-olHMDB
trans-4-Ethyl-2-buten-1-olHMDB
(E)-2-Hexen-1-olbiospider
(E)-2-Hexenolbiospider
(E)-hex-2-enolbiospider
2-(E)-hexenolbiospider
2-Hexen-1-ol, (2E)-biospider
2-Hexen-1-ol, (E)-biospider
2-Hexen-1-ol, trans-biospider
E-hex-2-en-1-olbiospider
Hex-2(E)-enolbiospider
t-2-Hexen-1-olbiospider
trans-2-Hexen-1-Olbiospider
Predicted Properties
PropertyValueSource
Water Solubility13.5 g/LALOGPS
logP1.79ALOGPS
logP1.49ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.3 m³·mol⁻¹ChemAxon
Polarizability12.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O
IUPAC name(2E)-hex-2-en-1-ol
InChI IdentifierInChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
InChI KeyZCHHRLHTBGRGOT-SNAWJCMRSA-N
Isomeric SMILESCCC\C=C\CO
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.95%; H 12.08%; O 15.97%DFC
Melting PointNot Available
Boiling PointBp20 71.5-72°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4410DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-268e830d9630be8d85ceSpectrum
GC-MS2-Hexen-1-ol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-0339132bed8a2355e193Spectrum
GC-MS2-Hexen-1-ol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-0339132bed8a2355e193Spectrum
Predicted GC-MS2-Hexen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-905aec0105ffaa0f8a54Spectrum
Predicted GC-MS2-Hexen-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9300000000-2528fa590b230a01811dSpectrum
Predicted GC-MS2-Hexen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9600000000-968595b8d4e6d3a08780Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-7759daa71c78699b0f93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-7b1defe2a4c09cc315eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-04ee26e1d76a08ecd25bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-4dfdd27e74949f0bde30Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-9000000000-e40a439f7805bb132a5fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-2d161ddd25a52265b769Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-72de329808cbd75a61a1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-010bb27b911a47cf3947Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-658fe53778817eb82301Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9000000000-70d4d9b58195f1cbf167Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvl-9000000000-74c141b2d3e87a99fa41Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCPH40-P:DBR90-T
EAFUS IDNot Available
Dr. Duke IDTRANS-HEX-2-EN-1-OL|TRANS-2-HEXEN-1-OL|TRANS-2-HEXENOL|(E)-HEX-2-EN-1-OL|(E)-2-HEXENOL
BIGG IDNot Available
KNApSAcK IDC00000354
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID928-95-0
GoodScent IDrw1017731
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
walnut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
unripe banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).