methanesulfonylmethane

• ChemBase ID: 109970
• Molecular Formular: C2H6O2S
• Molecular Mass: 94.13284
• Monoisotopic Mass: 94.00885043
• SMILES: CS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)C
• InChI: InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
• InChIKey: HHVIBTZHLRERCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfonylmethane
• IUPAC Traditional name: MSM; methylsulfonylmethane
• Synonyms: methanesulfonylmethane; Dimethyl sulfone; DIMETHYL SULFONE; methyl sulfone; methylsulfonylmethane; sulfonylbismethane; DMSO₂; Methylsulfonylmethane; 二甲砜; 二甲基砜

Database IDs

• CAS Number: 67-71-0
• EC Number: 200-665-9
• MDL Number: MFCD00007566
• Beilstein Number: 1737717
• Merck Index: 143258
• PubChem SID: 24897231; 162096333; 24866069
• PubChem CID: 6213
• CHEBI ID: 9349
• CHEMBL: 25028
• Chemspider ID: 5978
• KEGG ID: C11142
• Unique Ingredient Identifier: 9H4PO4Z4FT
• Wikipedia Title: Methylsulfonylmethane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3009717
• LogD (pH = 7.4): -1.3009717
• Log P: -1.3009717
• Molar Refractivity: 20.533 cm^3
• Polarizability: 8.659457 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystalline solid
• Melting Point: 107-109 °C(lit.); 107-110 °C; 108 - 110°C; 108-111°C; 109°C
• Boiling Point: 238 °C(lit.); 238°C; 238°C
• Flash Point: 143 °C; 143°C (289.4°F); 143°C(289°F); 289.4 °F
• Density: 1.45; 1.45 g/cm^3
• Hydrophobicity(logP): -1.498

Safety Information

• RTECS: PB2785000
• German water hazard class: 1
• Safety Statements: S22 S24/25
• TSCA Listed: 是
• NFPA704:
  

  1

  1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: purum; Standard for quantitative NMR; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2SO2

DETAILS

MP Biomedicals - 05213252

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M81705

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M81705.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 41867

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
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.
Other Notes
Chemical Shift: 3.2 ppm (chemical shifts may slightly vary depending on the experimental conditions)suitable NMR solvents: D2O, DMSO-d6, CDCI3
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC
Protocols & Applications
Certified Standards for Quantitative 1H-NMR (qNMR)

REFERENCES

• Deprotonation with NaH, followed by reaction with esters, gives ?-keto sulfones which can be reductively cleaved with Cr(II) or Zn/AcOH: Coll. Czech. Chem. Commun., 39, 1216 (1974):