Record Information
Version1.0
Creation date2010-04-08 22:07:55 UTC
Update date2019-11-27 17:13:42 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 lipid molecule. 2-Hexen-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
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-olbiospider
(E)-2-Hexen-1-olbiospider
(E)-2-Hexene-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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-0339132bed8a2355e193View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-0339132bed8a2355e193View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-905aec0105ffaa0f8a54View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9300000000-2528fa590b230a01811dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9600000000-968595b8d4e6d3a08780View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-7759daa71c78699b0f93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-7b1defe2a4c09cc315eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-04ee26e1d76a08ecd25bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-4dfdd27e74949f0bde30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-9000000000-e40a439f7805bb132a5fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-268e830d9630be8d85ceView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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).