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Showing Compound (Z)-3-Hexenal (FDB008085)

Record Information
Version1.0
Creation date2010-04-08 22:07:55 UTC
Update date2020-09-17 15:41:55 UTC
Primary IDFDB008085
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number6789-80-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(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
(Z)-Hex-3enalbiospider
3-Hexenal, (3Z)-biospider
3-Hexenal, (Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility4.44 g/LALOGPS
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
Chemical FormulaC6H10O
IUPAC name(3Z)-hex-3-enal
InChI IdentifierInChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
InChI KeyGXANMBISFKBPEX-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CC=O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.43%; H 10.27%; O 16.30%DFC
Melting PointNot Available
Boiling PointBp20 36°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd224 0.85DFC
Refractive Indexn22D 1.4300DFC
Spectra
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
ChemSpider ID559032
ChEMBL IDNot Available
KEGG Compound IDC16310
Pubchem Compound ID643941
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31498
CRC / DFC (Dictionary of Food Compounds) IDDBR63-N:DBR66-Q
EAFUS ID1632
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000353
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID6789-80-6
GoodScent IDrw1013911
SuperScent IDNot Available
Wikipedia ID3-Hexenal
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
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
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.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
weedy
  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.
apple
  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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.