Showing metabocard for Methyl acetate (BMDB0031523)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:41:06 UTC
Update Date2020-06-04 18:59:54 UTC
BMDB IDBMDB0031523
Secondary Accession Numbers
  • BMDB31523
Metabolite Identification
Common NameMethyl acetate
DescriptionMethyl acetate, also known as devoton or tereton, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl acetate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Methyl acetate exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acetate de methyleChEBI
Acetic acid methyl esterChEBI
AcOMeChEBI
CH3CO2CH3ChEBI
CH3COOCH3ChEBI
DevotonChEBI
MeOAcChEBI
Methyl ethanoateChEBI
MethylacetatChEBI
TeretonChEBI
Acetic acid de methyleGenerator
Acetate methyl esterGenerator
Methyl ethanoic acidGenerator
Methyl acetic acidGenerator
Acetic acid, methyl esterHMDB
Acetic acid,methyl esterHMDB
Ethyl ester OF monoacetic acidHMDB
FEMA 2676HMDB
HSDB 95HMDB
METHYL acetATE, 97%HMDB
Methyl acetic esterHMDB
Methyl ester OF acetic acidHMDB
Methyl-acetateHMDB
MethylacetaatHMDB
Methyle (acetate de)HMDB
Methylester kiseliny octoveHMDB
MetileHMDB
Metile (acetato di)HMDB
Octan metyluHMDB
Chemical FormulaC3H6O2
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
IUPAC Namemethyl acetate
Traditional Namemethyl acetate
CAS Registry Number79-20-9
SMILES
COC(C)=O
InChI Identifier
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
InChI KeyKXKVLQRXCPHEJC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-98.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility243 mg/mL at 20 °CNot Available
LogP0.18Not Available
Predicted Properties
PropertyValueSource
logP0.18ALOGPS
logP-0.077ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.41 m³·mol⁻¹ChemAxon
Polarizability7.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.00222 +/- 0.00111 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.00250 +/- 0.00167 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.00167 +/- 0.00139 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0031523
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008125
KNApSAcK IDC00048479
Chemspider ID6335
KEGG Compound IDC17530
BioCyc IDMETHYL-ACETATE
BiGG IDNot Available
Wikipedia LinkMethyl_acetate
METLIN IDNot Available
PubChem Compound6584
PDB IDNot Available
ChEBI ID77700
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]