Showing Compound Card for (Z)-3-Hexenal (CDB005326)

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Record Information
Version1.0
Created at2020-04-17 19:31:58 UTC
Updated at2020-12-07 19:11:57 UTC
CannabisDB IDCDB005326
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name(Z)-3-Hexenal
Description(Z)-3-Hexenal, also known as 3-hexenal or (e)-2-hexanal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (Z)-3-hexenal is considered to be a fatty aldehyde lipid molecule (Z)-3-Hexenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (Z)-3-Hexenal is an apple, fatty, and fruity tasting compound. Outside of the human body, (Z)-3-Hexenal has been detected, but not quantified in, several different foods, such as olives, sourdocks, grapefruit/pummelo hybrids, cumins, and common chokecherries. This could make (Z)-3-hexenal a potential biomarker for the consumption of these foods. The cis-isomer of 3-hexenal. (Z)-3-Hexenal is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3Z)-HexenalChEBI
(3Z)-3-HexenalHMDB
(Z)-3-Hexen-1-alHMDB
(Z)-Hex-3-enalHMDB
3-(Z)-HexenalHMDB
cis-3-HexenalHMDB
FEMA 2561HMDB
Hex-cis-3-enalHMDB
(e)-2-HexanalMeSH, HMDB
e-2-HexanalMeSH, HMDB
Caproic aldehydeMeSH, HMDB
CapronaldehydeMeSH, HMDB
HexanalMeSH, HMDB
N-HexanalMeSH, HMDB
HexanaldehydeMeSH, HMDB
3-HexenalMeSH, HMDB
(Z)-3-HexenalMeSH
Chemical FormulaC6H10O
Average Molecular Weight98.14
Monoisotopic Molecular Weight98.0732
IUPAC Name(3Z)-hex-3-enal
Traditional Namecis-3-hexenal
CAS Registry Number6789-80-6
SMILES
CC\C=C/CC=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
InChI KeyGXANMBISFKBPEX-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.61ALOGPS
logP1.29ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.39ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.26 m³·mol⁻¹ChemAxon
Polarizability11.41 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)splash10-0006-9000000000-3fc6eede17f9373783552015-03-01View Spectrum
GC-MS(Z)-3-Hexenal, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-e5a3c79d27472fedbaa8Spectrum
GC-MS(Z)-3-Hexenal, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-e5a3c79d27472fedbaa8Spectrum
Predicted GC-MS(Z)-3-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9000000000-a8fa37c7f750f98c7771Spectrum
Predicted GC-MS(Z)-3-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12bdaf9a6b3bd67824572016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9000000000-e1aded4ef04348f8bb632016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-11e4baaa95b766b3739f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-8bd3bf55e81213a76b572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-2db5c1b677eabce1e1772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-2ebc07e0dec1ebb59a702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-21c5ae8d52f2e0f4cd332021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-53c4fe80e1167a9fbd5f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-4c54504b9fc5e212f6892021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-9000000000-99dbfbe40316bfec06262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apu-9000000000-ec7e7393a807e4e800232021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdr-9000000000-3a407c8e8a688c2f37222021-09-24View Spectrum
NMR
TypeDescriptionView
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 IDHMDB0031498
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008085
KNApSAcK IDC00000352
Chemspider ID559032
KEGG Compound IDC16310
BioCyc IDCIS-3-HEXENAL
BiGG IDNot Available
Wikipedia LinkCis-3-Hexenal
METLIN IDNot Available
PubChem Compound643941
PDB IDNot Available
ChEBI ID23292
References
General ReferencesNot Available