Record Information
Version1.0
Creation date2010-04-08 22:07:55 UTC
Update date2018-05-28 23:16:41 UTC
Primary IDFDB008091
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-3-Hexen-1-ol
DescriptionIt is used as tea flavourant. Preferred to (E)-isomer in perfumes and flavours to add natural `green' notes. Occurs in geranium, tea, citrus and other oils, and many fruits, e.g. banana, concord grape, quince. (Z)-3-Hexen-1-ol is found in many foods, some of which are allspice, dill, citrus, and garden tomato (variety).
CAS Number928-96-1
Structure
Thumb
Synonyms
SynonymSource
(3Z)-3-Hexen-1-olChEBI
(3Z)-Hex-3-en-1-olChEBI
(Z)-3-Hexen-1-olChEBI
BlatteralkoholChEBI
cis-3-Hexen-1-olChEBI
Leaf alcoholChEBI
3-Hexen-1-olKegg
(3E)-HexenolHMDB
(e)-3-HexenolHMDB
(e)-Hex-3-en-1-olHMDB
3-Hexen-1-ol, (e)-isomerHMDB
3-Hexen-1-ol, (Z)-isomerHMDB
cis-3-HexenolHMDB
(3Z)-hex-3-en-1-olbiospider
(Z)-3-HEXENOLbiospider
(Z)-Hex-3-en-1-olbiospider
(Z)-Hex-3-ene-1-olbiospider
3-(Z)-Hexen-1-olbiospider
3-(Z)-Hexenolbiospider
3-Hexen-1-ol, (3Z)-biospider
3-Hexen-1-ol, (Z)-biospider
3-Hexen-1-ol, cis-biospider
3-Hexenol, cis-biospider
cis-3-1-Hexenolbiospider
cis-Hex-3-en-1-olbiospider
cis-Hex-3-enolbiospider
FEMA 2563db_source
Phylloldb_source
Verdaloldb_source
Predicted Properties
PropertyValueSource
Water Solubility16.2 g/LALOGPS
logP1.69ALOGPS
logP1.33ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.45 m³·mol⁻¹ChemAxon
Polarizability12.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O
IUPAC name(3Z)-hex-3-en-1-ol
InChI IdentifierInChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyUFLHIIWVXFIJGU-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CCO
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
OntologyShould have ontology for this compound
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 73.5-74.3°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 1.4384DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00l6-9000000000-54ee041e574aedb72ec1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-3930494d4cdcbeff30deView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00l6-9000000000-54ee041e574aedb72ec1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-3930494d4cdcbeff30deView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pvl-9000000000-98dcc9fd68f2a94b0486View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-338134b6dd87472ddcd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9600000000-3331cb74588b75ccc6b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-d2497aba2144909b82deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a37fe1e4c1e79fc8f47cView 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-f9a77a1598d22451fda4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l7-9000000000-581b5f1f1575ce7ca0d9View in MoNA
MSMass Spectrum (Electron Ionization)splash10-014l-9000000000-5622c90de0e7476ece50View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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 ID5281167
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:DBR98-B
EAFUS ID673
Dr. Duke IDCIS-HEX-3-EN-1-OL|CIS-3-HEXEN-1-OL|CIS-3-HEXENOL|(Z)-HEX-3-EN-1-OL|BETA-GAMMA-HEXENOL|(Z)-3-HEXENOL
BIGG IDNot Available
KNApSAcK IDC00000356
HET IDNot Available
Flavornet ID928-96-1
GoodScent IDrw1005931
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
Insectiphile24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
grass
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cut grass
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
foliage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.