Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:26 UTC
Primary IDFDB016166
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylene-2-octanone
Description3-Methylene-2-octanone, also known as 2-pentyl-1-buten-3-one or fema 3725, belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 3-Methylene-2-octanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methylene-2-octanone is a mushroom and musty tasting compound.
CAS Number63759-55-7
Structure
Thumb
Synonyms
SynonymSource
2-Pentyl-1-buten-3-oneHMDB
3-Methyleneoctan-2-oneHMDB
3-Pentyl-3-buten-2-oneHMDB
FEMA 3725HMDB
2-Octanone, 3-methylene-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP2.73ALOGPS
logP3.04ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.79ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.6 m³·mol⁻¹ChemAxon
Polarizability17.36 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O
IUPAC name3-methylideneoctan-2-one
InChI IdentifierInChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3
InChI KeyVBZQKPYXKJXTHZ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=C)C(C)=O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
Classification
Description belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-branched alpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.09%; H 11.50%; O 11.41%DFC
Melting PointNot Available
Boiling PointBp40 90-92°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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-7d88013c788e0ada865dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-d4d6b62c91ee9df8afd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9400000000-31a88f29c1cbb5ca3632View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-cec3b7d6445cc335530cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d2bda7b7d836f5bc5858View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-6900000000-7c3163edca58e5dc2853View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-f6032413cff1086862caView in MoNA
ChemSpider ID56030
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62218
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37170
CRC / DFC (Dictionary of Food Compounds) IDKOO56-K:KOO56-K
EAFUS ID2916
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037681
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
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  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