[(13C)methylsulfanyl](13C)methane

• ChemBase ID: 135853
• Molecular Formular: C2H6S
• Molecular Mass: 64.11934968
• Monoisotopic Mass: 64.02573087
• SMILES: [13CH3]S[13CH3]
• Canonical SMILES: [13CH3]S[13CH3]
• InChI: InChI=1S/C2H6S/c1-3-2/h1-2H3/i1+1,2+1
• InChIKey: QMMFVYPAHWMCMS-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^1^3C)methylsulfanyl](^1^3C)methane
• IUPAC Traditional name: [(^1^3C)methylsulfanyl](^1^3C)methane
• Synonyms: Dimethyl-13C2 sulfide; 二甲基硫-13C2

Database IDs

• CAS Number: 136321-14-7
• MDL Number: MFCD09842655
• PubChem SID: 162230124
• PubChem CID: 12203722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2235795
• LogD (pH = 7.4): 1.2235795
• Log P: 1.2235795
• Molar Refractivity: 18.8917 cm^3
• Polarizability: 7.4785047 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -98 °C(lit.)
• Boiling Point: 38 °C(lit.)
• Flash Point: -32.8 °F; -36 °C
• Density: 0.873 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1164
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1164 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 64.10 by atom % calculation
• Linear Formula: 13CH3S13CH3

DETAILS

Sigma Aldrich - 658170

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.