2,4-NONADIENAL (CHEM006887)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:18:57 UTC
Update Date2016-11-09 01:09:49 UTC
Accession NumberCHEM006887
Identification
Common Name2,4-NONADIENAL
ClassSmall Molecule
DescriptionNona-trans-2-trans-4-dien-1-al, also known as 2,4-nonadienal, 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. Thus, nona-trans-2-trans-4-dien-1-al is considered to be a fatty aldehyde lipid molecule. Nona-trans-2-trans-4-dien-1-al is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Nona-trans-2-trans-4-dien-1-al can be found in corn and tea, which makes nona-trans-2-trans-4-dien-1-al a potential biomarker for the consumption of these food products. Nona-trans-2-trans-4-dien-1-al may be a unique S.cerevisiae (yeast) metabolite.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-NonadienalMeSH
Chemical FormulaC9H14O
Average Molecular Mass138.207 g/mol
Monoisotopic Mass138.104 g/mol
CAS Registry Number6750-03-4
IUPAC Name(2E,4E)-nona-2,4-dienal
Traditional Name(2E,4E)-nona-2,4-dienal
SMILESCCCC\C=C\C=C\C=O
InChI IdentifierInChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+
InChI KeyZHHYXNZJDGDGPJ-BSWSSELBSA-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 Solubility0.12 g/LALOGPS
logP3.26ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability17.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-82bb412e58e880ca1ac6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-ae99edf90cc56cf8abbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ri-9500000000-781d1b1ac4681efafdb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-bab44ffaad1253f9b544Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-88e78e925e342b78e4dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-c438980ef9c50fd32ea3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-85099bcfbb9c9be259b4Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-7f8d5968f67ece73c1b7Spectrum
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 IDHMDB0180424
FooDB IDFDB004548
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDYMDB01795
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available