Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2015-07-20 22:17:53 UTC
Primary IDFDB008064
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hepten-2-one
Description3-Hepten-2-one, also known as butylideneacetone or fema 3400, 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, 3-hepten-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 3-Hepten-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hepten-2-one is a caraway, grassy, and green tasting compound.
CAS Number1119-44-4
Structure
Thumb
Synonyms
SynonymSource
(3E)-3-Hepten-2-oneHMDB
(e)-3-Hepten-2-oneHMDB
ButylideneacetoneHMDB
FEMA 3400HMDB
Hept-3-en-2-oneHMDB
Methyl pentenyl ketoneHMDB
3-Hepten-2-one, trans-isomerHMDB
trans-3-Hepten-2-oneHMDB
(e)-Hept-3-en-2-oneMetaCyc
3-Hepten-2-one, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.93 g/LALOGPS
logP1.86ALOGPS
logP2.14ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O
IUPAC name(3E)-hept-3-en-2-one
InChI IdentifierInChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChI KeyJHHZQADGLDKIPM-AATRIKPKSA-N
Isomeric SMILESCCC\C=C\C(C)=O
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

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 PointBp23 66°DFC
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-f68a5c612a29937793dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9700000000-eaa66c0088633cdf370bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-9200000000-b2ca0e7ffb8bf51fbe81JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-fb239fe45d633a62acfcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-0d1ff575cfb87c69ac54JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-7900000000-a4f72b5d8793807e4bc6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9000000000-2b2a83e2cb3643ec6a1bJSpectraViewer
ChemSpider ID4516727
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5364578
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31486
CRC / DFC (Dictionary of Food Compounds) IDDBN19-K:DBN19-K
EAFUS ID1590
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008511
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
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.
caraway
  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