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Showing Compound Nona-trans-2-trans-4-dien-1-al (FDB004548)

Record Information
Version1.0
Creation date2010-04-08 22:06:17 UTC
Update date2019-11-26 03:00:05 UTC
Primary IDFDB004548
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNona-trans-2-trans-4-dien-1-al
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.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14O
IUPAC name(2E,4E)-nona-2,4-dienal
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
Isomeric SMILES[H]\C(CCCC)=C(\[H])/C(/[H])=C(\[H])C=O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-7f8d5968f67ece73c1b72015-03-01View Spectrum
Predicted GC-MSNona-trans-2-trans-4-dien-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9100000000-82bb412e58e880ca1ac6Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-ae99edf90cc56cf8abbf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ri-9500000000-781d1b1ac4681efafdb42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-bab44ffaad1253f9b5442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-88e78e925e342b78e4db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-c438980ef9c50fd32ea32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-85099bcfbb9c9be259b42016-08-03View Spectrum
NMR
TypeDescriptionView
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 IDNONA-TRANS-2-TRANS-4-DIEN-1-AL
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
Black teaExpected but not quantifiedNot AvailableDUKE
Corn300.000 - 300.000 300.000 DUKE
Green teaExpected but not quantifiedNot AvailableDUKE
Herbal teaExpected but not quantifiedNot AvailableDUKE
Red teaExpected but not quantifiedNot AvailableDUKE
Showing 1 to 5 of 5 entries
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).