Record Information
Version1.0
Creation date2010-04-08 22:07:44 UTC
Update date2020-02-24 19:10:58 UTC
Primary IDFDB007689
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOcta-3-5-dien-2-one
DescriptionTrans, trans-3,5-octadien-2-one, also known as (E)-3,(E)-5-octadien-2-one or 3,5-octadien-2-one (e,e), is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon lipid molecule. Trans, trans-3,5-octadien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Trans, trans-3,5-octadien-2-one has a fruity, grassy, and green taste.
CAS Number30086-02-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP1.9ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.44 m³·mol⁻¹ChemAxon
Polarizability15.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12O
IUPAC name(3E,5E)-octa-3,5-dien-2-one
InChI IdentifierInChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChI KeyLWRKMRFJEUFXIB-YTXTXJHMSA-N
Isomeric SMILESCC\C=C\C=C\C(C)=O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
Classification
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • 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
Predicted GC-MSOcta-3-5-dien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0536-9200000000-221988a008e54a9d9b8fSpectrum
Predicted GC-MSOcta-3-5-dien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-2900000000-f5ad537c95e275cb54782016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-8900000000-337cfbe0cf87ff8f6f382016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-6d8e022b6c4961b7df2c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-857bb73c363c5cde52392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-9199db3c78cada57df142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-64dc3f0a6cc6fb3395412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00o0-9100000000-007763585dc2c8493b9b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v00-9000000000-abb2e331bae7f61b99282021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-4569c4050a3f6cc34a392021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-00801aeda489de5196522021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-0c2d07318c3d6d5211e62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-9000000000-98cadffd393663e8826c2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86592
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 IDOCTA-3-5-DIEN-2-ONE
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
CornExpected but not quantifiedNot AvailableDUKE
Showing 1 to 1 of 1 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).