TRANS, TRANS-2,4-HEXADIENAL (CHEM005945)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:08:18 UTC
Update Date2016-11-09 01:09:38 UTC
Accession NumberCHEM005945
Identification
Common NameTRANS, TRANS-2,4-HEXADIENAL
ClassSmall Molecule
DescriptionA hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • IARC Carcinogens Group 2B
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E,4E)-Hexa-2,4-dienalChEBI
(e,e)-2,4-Hexadien-1-alChEBI
2,4-(e-e)-HexadienalChEBI
SorbaldehydeChEBI
Sorbic aldehydeChEBI
trans,trans-2,4-Hexadien-1-alChEBI
trans,trans-2,4-HexadienalChEBI
trans,trans-Hexa-2,4-dienalChEBI
trans-2,4-HexadienalChEBI
(e,e)-2,4-HexadienalKEGG
2,4-Hexadienal, (e,Z)-isomerMeSH
2,4-HexadienalMeSH
2,4-Hexadienal, (e,e)-isomerMeSH
Chemical FormulaC6H8O
Average Molecular Mass96.129 g/mol
Monoisotopic Mass96.058 g/mol
CAS Registry Number142-83-6
IUPAC Name(2E,4E)-hexa-2,4-dienal
Traditional Namesorbaldehyde
SMILES[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C=O
InChI IdentifierInChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
InChI KeyBATOPAZDIZEVQF-MQQKCMAXSA-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.02 g/LALOGPS
logP1.53ALOGPS
logP1.29ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.36 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-c8d0fb787eaa753670a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-9000000000-477efde01354705195ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-7eafb6ecb1e9b9a200bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-b9e515b24b08f98a14bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1881d89502307b5f8b51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-80cf61d16f5ea052900aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00035881
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID82334
PubChem Compound ID637564
Kegg Compound IDC19249
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14999299
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17203148
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