2-methyl-2-(methylsulfanyl)propane

• ChemBase ID: 145717
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CC(C)(C)SC
• Canonical SMILES: CSC(C)(C)C
• InChI: InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3
• InChIKey: CJFVCTVYZFTORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(methylsulfanyl)propane
• IUPAC Traditional name: 2-methyl-2-(methylsulfanyl)propane
• Synonyms: tert-Butyl methyl sulfide; Methyl tert-butyl sulfide; 叔丁基甲基硫醚; 叔丁基硫化甲烷

Database IDs

• CAS Number: 6163-64-0
• MDL Number: MFCD00008840
• PubChem SID: 24857696; 162239920
• PubChem CID: 138679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9662052
• LogD (pH = 7.4): 1.9662052
• Log P: 1.9662052
• Molar Refractivity: 32.8449 cm^3
• Polarizability: 13.020878 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102 °C(lit.); 101-102°C
• Flash Point: 24.8 °F; -3°C(26°F); -4 °C
• Density: 0.826; 0.826 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.44(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 16-26-36/37/39; 9-16-23-33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P243-P403; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%; 98+%
• Linear Formula: (CH3)3CSCH3

DETAILS

Sigma Aldrich - 294012

Packaging
5, 25 mL in glass bottle