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Record Information
Version1.0
Creation Date2016-10-03 18:41:31 UTC
Update Date2020-06-04 18:56:36 UTC
MCDB ID BMDB0062034
Secondary Accession Numbers
  • BMDB62034
Metabolite Identification
Common Name3-Methyl-2-pentanone
Description3-Methyl-2-pentanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 3-methyl-2-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-Methyl-2-pentanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC6H12O
Average Molecular Weight100.161
Monoisotopic Molecular Weight100.088815006
IUPAC Name3-methylpentan-2-one
Traditional Name3-methylpentan-2-one
CAS Registry NumberNot Available
SMILES
CCC(C)C(C)=O
InChI Identifier
InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
InChI KeyUIHCLUNTQKBZGK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.48ALOGPS
logP1.79ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)19.52ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30 m³·mol⁻¹ChemAxon
Polarizability12.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-483a4c54fd68764bd59e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-378713dba02a64b130652017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-653cafa54bd03d0a22be2017-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-d24ef737a7f0e746a3902016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9700000000-997dde47f0d29c9c62ec2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-ebeca5138b85fccc5f802016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-0cfd6f1a5328136e39212016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-42206d6961ce11296beb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-d5a079a46ac9c66b243a2016-08-03View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified1 +/- 2 mg/100g dry matter content
  • Brigitta Gaspardo...
details
Detected and Quantified1 +/- 1.1 mg/100g dry matter content
  • Brigitta Gaspardo...
details
HMDB IDHMDB0062034
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methyl-2-pentanone
METLIN IDNot Available
PubChem Compound11262
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .