Showing Compound Card for trans-2-Hexen-1-ol (CDB000676)

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Record Information
Version1.0
Created at2020-03-19 00:50:34 UTC
Updated at2020-12-07 19:07:40 UTC
CannabisDB IDCDB000676
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nametrans-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. There are two known isomers of 2-Hexenol, namely cis- and trans-2-Hexenol. trans-2-Hexen-1-ol is found in cereals and cereal products. cis-2-Hexen-1-ol is a constituent of currants and hops. 2-Hexen-1-ol is found, on average, in the highest concentration within a few different foods, such as strawberries, thornless blackberries, and safflowers and in a lower concentration in bilberries, highbush blueberries, and kohlrabis. 2-Hexen-1-ol has also been detected, but not quantified, in several different foods, such as tea, broccoli, pulses, pomes, and evergreen blackberries. Additionally, 2-Hexen-1-ol has been detected as a volatile component of cannabis plant samples (PMID: 26657499 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(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
Chemical FormulaC6H12O
Average Molecular Weight100.16
Monoisotopic Molecular Weight100.0888
IUPAC Name(2E)-hex-2-en-1-ol
Traditional Name(2E)-hex-2-en-1-ol
CAS Registry Number2305-21-7
SMILES
CCC\C=C\CO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
InChI KeyZCHHRLHTBGRGOT-SNAWJCMRSA-N
Chemical Taxonomy
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
Disposition

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Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-268e830d9630be8d85ce2015-03-01View Spectrum
GC-MStrans-2-Hexen-1-ol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-0339132bed8a2355e193Spectrum
GC-MStrans-2-Hexen-1-ol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-0339132bed8a2355e193Spectrum
Predicted GC-MStrans-2-Hexen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-905aec0105ffaa0f8a54Spectrum
Predicted GC-MStrans-2-Hexen-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9300000000-2528fa590b230a01811dSpectrum
Predicted GC-MStrans-2-Hexen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9600000000-968595b8d4e6d3a087802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-7759daa71c78699b0f932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-7b1defe2a4c09cc315ea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-04ee26e1d76a08ecd25b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-4dfdd27e74949f0bde302016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-9000000000-e40a439f7805bb132a5f2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-2d161ddd25a52265b7692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-72de329808cbd75a61a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-010bb27b911a47cf39472021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-658fe53778817eb823012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9000000000-70d4d9b58195f1cbf1672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvl-9000000000-74c141b2d3e87a99fa412021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0030952
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008090
KNApSAcK IDC00000354
Chemspider ID4476685
KEGG Compound IDNot Available
BioCyc IDTRANS-2-HEXENOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318042
PDB IDNot Available
ChEBI ID141205
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]