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Showing Compound trans-2-hexenal (FDB031203)

Record Information
Version1.0
Creation date2015-05-07 21:19:03 UTC
Update date2019-11-26 03:22:11 UTC
Primary IDFDB031203
Secondary Accession Numbers
  • FDB008082
Chemical Information
FooDB Nametrans-2-hexenal
Description2-hexenal, also known as hexobarbital, sodium or 3-propyl-acrolein, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-hexenal is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hexenal is a sweet, almond, and apple tasting compound and can be found in a number of food items such as soy bean, burdock, pot marjoram, and common walnut, which makes 2-hexenal a potential biomarker for the consumption of these food products. 2-hexenal can be found primarily in blood, feces, and saliva. 2-hexenal is a non-carcinogenic (not listed by IARC) potentially toxic compound.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-HexenaldehydeChEBI
3-Propyl-acroleinChEBI
alpha,beta-HexylenaldehydeChEBI
Alpha.beta-hexylenaldehydChEBI
beta-PropylacroleinChEBI
Hexen-2-alChEBI
Hexen-2-en-1-alChEBI
Hexylenic aldehydeChEBI
Leaf aldehydeChEBI
a,b-HexylenaldehydeGenerator
Α,β-hexylenaldehydeGenerator
b-PropylacroleinGenerator
Β-propylacroleinGenerator
2-Hexen-1-alHMDB
3-Propyl acroleinHMDB
3-PropylacroleinHMDB
beta-Propyl acroleinHMDB
FEMA 2560HMDB
Hex-2-en-1-alHMDB
Hex-2-enalHMDB
HexenalHMDB
EvipanMeSH
HexobarbitalMeSH
Hexobarbital, sodiumMeSH
HexobarbitoneMeSH
Sodium hexobarbitalMeSH
Predicted Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP1.8ALOGPS
logP1.65ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.24 m³·mol⁻¹ChemAxon
Polarizability11.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O
IUPAC namehex-2-enal
InChI IdentifierInChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
InChI KeyMBDOYVRWFFCFHM-UHFFFAOYSA-N
Isomeric SMILESCCCC=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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • 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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHexen-2-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05r0-9000000000-f80d6978daedea323aa6Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-db77fc4d5edd7bdc3907Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9000000000-8c4cc267531a0c711b32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1018f15c3b2d6e22c226Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-9232ec723afab464ccc2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-a839e50ee7ad7503877eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4a1d88a16ebce778de70Spectrum
NMRNot Available
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) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference