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Showing Compound trans, trans-3,5-Octadien-2-one (FDB009955)

Record Information
Version1.0
Creation date2010-04-08 22:08:53 UTC
Update date2019-11-26 03:03:33 UTC
Primary IDFDB009955
Secondary Accession Numbers
  • FDB007689
Chemical Information
FooDB Nametrans, trans-3,5-Octadien-2-one
Descriptiontrans, trans-3,5-Octadien-2-one belongs to the class of organic 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. trans, trans-3,5-Octadien-2-one is a fruity, grassy, and green tasting compound. trans, trans-3,5-Octadien-2-one has been detected, but not quantified in, several different foods, such as corns (Zea mays), tortilla chip, blackberries (Rubus), tortilla, and taco. This could make trans, trans-3,5-octadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans, trans-3,5-Octadien-2-one.
CAS Number30086-02-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(e)-3,(e)-5-Octadien-2-oneHMDB
(e,e)-3,5-Octadien-2-oneHMDB
(e,e)-Octa-3,5-dien-2-oneHMDB
3,5-(e,e)-Octadien-2-oneHMDB
3,5-Octadien-2-one (e,e)HMDB
Octa-3(e),5(e)-dien-2-oneHMDB
trans,trans-3,5-Octadien-2-oneHMDB
trans-3,trans-5-Octadien-2-oneHMDB
(E,E)-3,5-octadien-2-onebiospider
(E,E)-octa-3,5-dien-2-onebiospider
(E)-3,(E)-5-octadien-2-onebiospider
3,5-(E,E)-Octadien-2-onebiospider
3,5-octadien-2-one (e,e)biospider
Octa-3(E),5(E)-dien-2-onebiospider
trans-3,trans-5-octadien-2-onebiospider
trans,trans-3,5-octadien-2-onebiospider
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
Disposition

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-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 ID4509692
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352876
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32446
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2741
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1581951
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  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