ContaminantDB: Ethyl methanesulfonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:31:17 UTC

Update Date

2026-04-03 10:33:15 UTC

Accession Number

CHEM003981

Identification

Common Name

Ethyl methanesulfonate

Class

Small Molecule

Description

A 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
EMS	ChEBI
Ethyl mesylate	ChEBI
Ethyl methanesulphonate	ChEBI
Methylsulfonic acid ethyl ester	ChEBI
Methylsulfonic acid, ethyl ester	ChEBI
Ethyl mesylic acid	Generator
Ethyl methanesulfonic acid	Generator
Ethyl methanesulphonic acid	Generator
Methylsulfonate ethyl ester	Generator
Methylsulphonate ethyl ester	Generator
Methylsulphonic acid ethyl ester	Generator
Methylsulfonate, ethyl ester	Generator
Methylsulphonate, ethyl ester	Generator
Methylsulphonic acid, ethyl ester	Generator
Ethyl mesilate	MeSH
Ethylmesilate	MeSH
Ethylmesylate	MeSH
Ethylmethane sulfonate	MeSH
Mesilate, ethyl	MeSH
Mesylate, ethyl	MeSH
Methanesulfonate, ethyl	MeSH
Sulfonate, ethylmethane	MeSH

Chemical Formula

C₃H₈O₃S

Average Molecular Mass

124.150 g/mol

Monoisotopic Mass

124.019 g/mol

CAS Registry Number

62-50-0

IUPAC Name

ethyl methanesulfonate

Traditional Name

ethyl methanesulfonate

SMILES

CCOS(C)(=O)=O

InChI Identifier

InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3

InChI Key

PLUBXMRUUVWRLT-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic 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 Framework

Aliphatic acyclic compounds

External Descriptors

methanesulfonate ester (CHEBI:23994 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	32 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-0.23	ChemAxon
logS	-0.59	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.76 m³·mol⁻¹	ChemAxon
Polarizability	11.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9200000000-d2563010c72717dfcffa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2900000000-d08af6b24dbc6248ba8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-93d78cac08977c30a42b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9100000000-dcfdf418d17d7390dce6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3900000000-39a7137df17d05ae8393	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-3437162771397cca1f23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-02f6f78ea75785fa5db5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-7900000000-577e520c5509af9c7a07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-93d3c288d079223ffc6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7cafdbffb3b5305c13eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-9000000000-f68729148bbe16538f4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-83ce64fffff35cc78b9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-fb43524fa5c9a3e48367	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum