methyl ethane-1-sulfonate

• ChemBase ID: 157656
• Molecular Formular: C3H8O3S
• Molecular Mass: 124.15882
• Monoisotopic Mass: 124.01941512
• SMILES: CCS(=O)(=O)OC
• Canonical SMILES: CCS(=O)(=O)OC
• InChI: InChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3
• InChIKey: YLJRCXSSKLWCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl ethane-1-sulfonate
• IUPAC Traditional name: methyl ethanesulfonate
• Synonyms: Ethanesulfonic acid methyl ester; Methyl ethanesulfonate

Database IDs

• CAS Number: 1912-28-3
• MDL Number: MFCD01728625
• Beilstein Number: 1747452
• PubChem SID: 162251793
• PubChem CID: 15952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.073415674
• LogD (pH = 7.4): -0.073415674
• Log P: -0.073415674
• Molar Refractivity: 25.8862 cm^3
• Polarizability: 11.236088 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 181.4 °F; 83 °C

Safety Information

• RTECS: KI7970000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Grade: certified reference material; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C2H5SO3CH3

DETAILS

Sigma Aldrich - 50490

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC