Carbonic acid, dimethyl ester (CHEM013046)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:06:50 UTC
Update Date2016-11-09 01:14:42 UTC
Accession NumberCHEM013046
Identification
Common NameCarbonic acid, dimethyl ester
ClassSmall Molecule
DescriptionA carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4degreeC, b.p. 90degreeC) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Carbonic acid, dimethyl esterChEBI
DMCChEBI
Methyl carbonateChEBI
Carbonate, dimethyl esterGenerator
Methyl carbonic acidGenerator
Dimethyl carbonic acidGenerator
Carbonic acid dimethyl ester, 9ciHMDB
CH3OCOOCH3HMDB
Dimethyl ester OF carbonic acidHMDB
e242HMDB
Methyl carbonate ((meo)2co)HMDB
Methyl carbonate, 11C-labeledHMDB
Methyl carbonate, hexachloroantimonate (1-)HMDB
Methyl carbonate, hexachloroantimonate (1-) (2:1)HMDB
Chemical FormulaC3H6O3
Average Molecular Mass90.078 g/mol
Monoisotopic Mass90.032 g/mol
CAS Registry Number616-38-6
IUPAC Namedimethyl carbonate
Traditional Namedimethyl carbonate
SMILESCOC(=O)OC
InChI IdentifierInChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3
InChI KeyIEJIGPNLZYLLBP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassCarbonic acid diesters
Direct ParentCarbonic acid diesters
Alternative Parents
Substituents
  • Carbonic acid diester
  • 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 Solubility225 g/LALOGPS
logP0.03ALOGPS
logP0.54ChemAxon
logS0.4ALOGPS
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.04 m³·mol⁻¹ChemAxon
Polarizability8.3 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)splash10-015a-9000000000-e030547c5837144d9201Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05nb-9000000000-a91772bfccbb956b6353Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-015a-9000000000-e030547c5837144d9201Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05nb-9000000000-a91772bfccbb956b6353Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-447264e4562bc93a9262Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-d6394b7c8007fe101e94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-86d32ff334e1f921b027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-6121c86e8ccc73c32106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-571a361989c8785cd471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-a11417e54fd89fbc9100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9000000000-50fcebbdd13c6d94e1c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b586cb8f053eb4465b4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-b586cb8f053eb4465b4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-8071a59ff1eb417f4a9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-6f1149e85cd0e0e20ac7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-9000000000-635c32887e493a62d684Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-07e977e6b65b7f3e0336Spectrum
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 IDHMDB0029580
FooDB IDFDB000737
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDimethyl_carbonate
Chemspider ID11526
ChEBI ID36596
PubChem Compound ID12021
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11233818
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11933258
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18792036
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19932022
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21307820
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21516311
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21531395
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22301882
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22953780
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23178034
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.