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Record Information
Version1.0
Creation Date2016-05-19 01:31:17 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003981
Identification
Common NameEthyl methanesulfonate
ClassSmall Molecule
DescriptionA methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
EMSChEBI
Ethyl mesylateChEBI
Ethyl methanesulphonateChEBI
Methylsulfonic acid ethyl esterChEBI
Methylsulfonic acid, ethyl esterChEBI
Ethyl mesylic acidGenerator
Ethyl methanesulfonic acidGenerator
Ethyl methanesulphonic acidGenerator
Methylsulfonate ethyl esterGenerator
Methylsulphonate ethyl esterGenerator
Methylsulphonic acid ethyl esterGenerator
Methylsulfonate, ethyl esterGenerator
Methylsulphonate, ethyl esterGenerator
Methylsulphonic acid, ethyl esterGenerator
Ethyl mesilateMeSH
EthylmesilateMeSH
EthylmesylateMeSH
Ethylmethane sulfonateMeSH
Mesilate, ethylMeSH
Mesylate, ethylMeSH
Methanesulfonate, ethylMeSH
Sulfonate, ethylmethaneMeSH
Chemical FormulaC3H8O3S
Average Molecular Mass124.150 g/mol
Monoisotopic Mass124.019 g/mol
CAS Registry Number62-50-0
IUPAC Nameethyl methanesulfonate
Traditional Nameethyl methanesulfonate
SMILESCCOS(C)(=O)=O
InChI IdentifierInChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
InChI KeyPLUBXMRUUVWRLT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acid esters
Alternative Parents
Substituents
  • Organosulfonic acid ester
  • Sulfonic acid ester
  • Sulfonyl
  • Methanesulfonate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • 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 Solubility32 g/LALOGPS
logP0.07ALOGPS
logP-0.23ChemAxon
logS-0.59ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.76 m³·mol⁻¹ChemAxon
Polarizability11.7 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-d08af6b24dbc6248ba8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-93d78cac08977c30a42bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9100000000-dcfdf418d17d7390dce6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-39a7137df17d05ae8393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-3437162771397cca1f23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-02f6f78ea75785fa5db5View in MoNA
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEthyl_methanesulfonate
Chemspider IDNot Available
ChEBI ID23994
PubChem Compound IDNot Available
Kegg Compound IDC19239
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16039156
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19797863
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20102787
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24475756
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24524729
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24531730
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24728647
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=6936603
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=7285888