METHYL ACETATE (CHEM006482)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:20 UTC
Update Date2016-11-09 01:09:44 UTC
Accession NumberCHEM006482
Identification
Common NameMETHYL ACETATE
ClassSmall Molecule
DescriptionAn acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 degreeC) colourless, flammable liquid, it is used as a solvent for many resins and oils.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical 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 Mass74.079 g/mol
Monoisotopic Mass74.037 g/mol
CAS Registry Number79-20-9
IUPAC Namemethyl acetate
Traditional Namemethyl acetate
SMILESCOC(C)=O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility259 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4756b467f06f20361e44Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5159f548daf4863c7b5fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8e16bef1c0d338a20817Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4756b467f06f20361e44Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5159f548daf4863c7b5fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8e16bef1c0d338a20817Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-2e654baf975da65a4e69Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-9000000000-b1f6888fe1c824f0554aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-b2ff0c2f4a7b9a3ec380Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-b923d9ac4ee5f8a0dc11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5281419eb66f1a975c16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-6fa6e544dfea79b0c770Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-bfa93bd1d3be43492276Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-edf31adaab90917da781Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-a18665b48b96b6efae4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9000000000-c017bec70f7f1f943e1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-38f5194f74dd1669b1f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-6ec74bc1ba5c32a6e9adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-0825639de956c4933754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87bbaed151efac084591Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-b1ba1d5d07d16b762fc5Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031523
FooDB IDFDB008125
Phenol Explorer IDNot Available
KNApSAcK IDC00048479
BiGG IDNot Available
BioCyc IDMETHYL-ACETATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethyl_acetate
Chemspider ID6335
ChEBI ID77700
PubChem Compound ID6584
Kegg Compound IDC17530
YMDB IDNot Available
ECMDB IDM2MDB005930
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1323358
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14168434
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22869894
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23340101
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23602747
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23862653
7. 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.
8. Yoshida T, Yoshida J: Simultaneous analytical method for urinary metabolites of organophosphorus compounds and moth repellents in general population. J Chromatogr B Analyt Technol Biomed Life Sci. 2012 Jan 1;880(1):66-73. doi: 10.1016/j.jchromb.2011.11.018. Epub 2011 Nov 18.
9. Lu C, Lin MR, Wey I: Removal of acetone and methylacetate mixtures from waste gases by a trickle-bed air biofilter. Environ Technol. 2002 Mar;23(3):243-52.
10. Frank N, Caesar R, Scherf HR, Wiessler M: Influence of the carboxylesterase inhibitor bis-p-nitrophenylphosphate on the rates of hydrolysis of various alpha-esters of 1-(N-methyl-N-nitrosamino)-methanol in vitro and in vivo and on the acute toxicity and carcinogenicity of 1-(N-methyl-N-nitrosamino)-methylacetate. J Cancer Res Clin Oncol. 1986;111(2):98-102.
11. Blom T, Ojanotko-Harri A, Laine M, Huhtaniemi I: Metabolism of progesterone and testosterone in human parotid and submandibular salivary glands in vitro. J Steroid Biochem Mol Biol. 1993 Jan;44(1):69-76.
12. Chang KC, Koo EB, Lee GW, Kang YJ, Lee HY: Comparison of relaxations evoked by photoactivation of NO-containing compounds and nitrergic nerve stimulation in 5-hydroxytryptamine- and potassium-contracted rat gastric fundus. Gen Pharmacol. 1998 Apr;30(4):585-91.
13. Chiu AT, Duncia JV, McCall DE, Wong PC, Price WA Jr, Thoolen MJ, Carini DJ, Johnson AL, Timmermans PB: Nonpeptide angiotensin II receptor antagonists. III. Structure-function studies. J Pharmacol Exp Ther. 1989 Sep;250(3):867-74.
14. Lu C, Lin MR, Lin J: Treatment of methylacetate waste gas using a trickle-bed air biofilter. Waste Manag. 2001;21(6):489-98.
15. Aleksandrov SL, Antonov VK: [Quantum chemistry analysis of the mechanism of action of proteolytic enzymes. II. Nucleophilic attack]. Mol Biol (Mosk). 1984 Nov-Dec;18(6):1576-82.
16. Navas PB: [Chemical composition of the virgin oil obtained by mechanical pressing form several grape seed varieties (Vitis vinifera L.) with emphasis on minor constituents]. Arch Latinoam Nutr. 2009 Jun;59(2):214-9.
17. Defoer N, Van Langenhove H: Variability and repeatability of olfactometric results of n-butanol, pig odour and a synthetic gas mixture. Water Sci Technol. 2004;50(4):65-73.
18. Caesar R, Frank N, Wiessler M: Stability of various alpha-esters of 1-(N-methyl-N-nitrosamino)-methanol in vitro and in vivo. Carcinogenesis. 1984 Oct;5(10):1231-4.
19. Qiu F, Taylor AW, Men S, Villar-Garcia IJ, Licence P: An ultra high vacuum-spectroelectrochemical study of the dissolution of copper in the ionic liquid (N-methylacetate)-4-picolinium bis(trifluoromethylsulfonyl)imide. Phys Chem Chem Phys. 2010 Feb 28;12(8):1982-90. doi: 10.1039/b924985k. Epub 2010 Jan 26.
20. Stamato FM, Longo E, Ferreira R, Tapia O: The catalytic mechanism of serine proteases. III. An Indo-ISCRF study of the methylacetate docking in alpha-chymotrypsin. J Theor Biol. 1986 Jan 7;118(1):45-59.
21. Naidoo S, Timiras PS: Effects of age on the metabolism of thyroid hormones by rat brain tissue in vitro. Dev Neurosci. 1979;2(5):213-24.
22. Kim KH, Kim Y: Theoretical studies for Lewis acid-base interactions and C-H...O weak hydrogen bonding in various CO2 complexes. J Phys Chem A. 2008 Feb 21;112(7):1596-603. doi: 10.1021/jp709648q. Epub 2008 Jan 26.
23. Heitmann D, Lissel M, Kempken R, Muthing J: Replacement of chloroform throughout glycosphingolipid isolation. Biomed Chromatogr. 1996 Sep-Oct;10(5):245-50.
24. Agudoawu SA, Yiu SH, Wallace JL, Knaus EE: Synthesis and analgesic activity of 2-methyl-2-[1-(3-benzoyl-4-substituted-1,4-dihydropyridyl)]acetic acid methyl esters, acetic acids, and acetamides. Arch Pharm (Weinheim). 1999 Jun;332(6):213-8.
25. Mittal S, Malde A, Selvam C, Arun KH, Johar PS, Jachak SM, Ramarao P, Bharatam PV, Chawla HP: Synthesis and evaluation of S-4-(3-thienyl)phenyl-alpha-methylacetic acid. Bioorg Med Chem Lett. 2004 Feb 23;14(4):979-82.
26. Diekmann HW: Quantitative determination of praziquantel in body fluids by gas liquid chromatography. Eur J Drug Metab Pharmacokinet. 1979;4(3):139-41.
27. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.