Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2015-07-20 22:17:55 UTC
Primary IDFDB008066
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hepten-4-one
DescriptionFlavouring ingredient
CAS Number4643-25-8
Structure
Thumb
Synonyms
SynonymSource
(2E)-2-Hepten-4-oneHMDB
(e)-2-Hepten-4-oneHMDB
FEMA 3399HMDB
Propenyl propyl ketoneHMDB
(2E)-2-hepten-4-onebiospider
(E)-2-Hepten-4-onebiospider
2-Hepten-4-one, (2E)-biospider
2-Hepten-4-one, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.32 g/LALOGPS
logP1.98ALOGPS
logP2.39ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability13.44 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O
IUPAC name(2E)-hept-2-en-4-one
InChI IdentifierInChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChI KeyTXVAOITYBBWKMG-HWKANZROSA-N
Isomeric SMILESCCCC(=O)\C=C\C
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-94dcf7cd760adc92c7cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-17ce664e8ef7b38b4d96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9700000000-9f85d10433c2fc153e3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-907fe63b54c35ac87512View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-c4b236ac632336741838View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-7900000000-b0cc60afc07ed01fae28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f7b8dfcdb8768b2622a5View in MoNA
ChemSpider ID4575956
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463238
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31488
CRC / DFC (Dictionary of Food Compounds) IDDBN46-Q:DBN46-Q
EAFUS ID1589
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025721
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
ethereal
  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