Showing metabocard for 3-Methylbutyrolactone (BMDB0002167)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:51:58 UTC
Update Date2020-04-22 15:09:59 UTC
BMDB IDBMDB0002167
Secondary Accession Numbers
  • BMDB02167
Metabolite Identification
Common Name3-Methylbutyrolactone
Description3-Methylbutyrolactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review a significant number of articles have been published on 3-Methylbutyrolactone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-(-)-3-Methyl-gamma-butyrolactoneHMDB
(S)-Dihydro-4-methylfuran-2(3H)-oneHMDB
4-Methyldihydro-2(3H)-furanoneHMDB
Dihydro-4-methyl-2(3H)-furanoneHMDB
S-beta-Methyl-gamma-butyrolactoneHMDB
3-MethylbutyrolactoneMeSH
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Name4-methyloxolan-2-one
Traditional Name4-methyldihydro-2(3H)-furanone
CAS Registry Number1679-49-8
SMILES
CC1COC(=O)C1
InChI Identifier
InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3
InChI KeyALZLTHLQMAFAPA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.41ALOGPS
logP0.51ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.78 m³·mol⁻¹ChemAxon
Polarizability10.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002167
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016729
KNApSAcK IDNot Available
Chemspider ID88906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6521
PubChem Compound98451
PDB IDNot Available
ChEBI ID173338
References
Synthesis ReferenceBeavers, William Anthony; Ignatchenko, Alexey Victorovitch. Process for preparing a- and b-methyl-g-butyrolactone and 3-methyltetrahydrofuran. Eur. Pat. Appl. (2004), 26 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available