Record Information
Version1.0
Creation date2010-04-08 22:09:44 UTC
Update date2018-05-28 23:31:06 UTC
Primary IDFDB011613
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-4-Hexenal
Description(E)-4-Hexenal 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 (E)-4-Hexenal is a green and vegetable tasting compound. Based on a literature review a significant number of articles have been published on (E)-4-Hexenal.
CAS Number25166-87-4
Structure
Thumb
Synonyms
SynonymSource
6-CarbomethyoxyuracilHMDB
6-MethylcarboxyuracilHMDB
Methyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylateHMDB
Methyl 2,6-dihydroxy-4-pyrimidinecarboxylateHMDB
Methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylateHMDB
Methyl orotateHMDB
MethylorotateHMDB
Orotic acid methyl esterHMDB
Orotic acid, methyl esterHMDB
methyl 2,6-dihydroxy-4-pyrimidinecarboxylatebiospider
methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylatebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.44 g/LALOGPS
logP1.64ALOGPS
logP1.29ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)15.74ChemAxon
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
Polarizability11.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O
IUPAC name(4Z)-hex-4-enal
InChI IdentifierInChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2-
InChI KeyDPCMFIRORYQTCL-IHWYPQMZSA-N
Isomeric SMILESC\C=C/CCC=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 DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
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 37°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-4-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-d8372136799f80092ef0Spectrum
Predicted GC-MS(E)-4-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-88dfa01c760d56a75e5aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9000000000-dd2236266dd0dd179ea1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9000000000-2b15989e64c8e7b86ecdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-ba9b57c82eeed12b2387Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-ff3643add53b1fe7eb6fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-47cda3e1e4f8a91b3be9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lu-9000000000-ae06a23f24f715936417Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apr-9000000000-a85cfec2213b0a24f610Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-de5ea880fd11b5b68bb3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-21c5ae8d52f2e0f4cd33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-55dae204912117a01093Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e44e5165989f513b11f6Spectrum
NMRNot Available
ChemSpider ID9269689
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11094547
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33549
CRC / DFC (Dictionary of Food Compounds) IDGRT90-S:GRT91-T
EAFUS ID1637
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1135351
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
Flavours
FlavorCitations
green
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference