2-methylpropane-2-thiol

• ChemBase ID: 129763
• Molecular Formular: C4H10S
• Molecular Mass: 90.1872
• Monoisotopic Mass: 90.05032132
• SMILES: SC(C)(C)C
• Canonical SMILES: CC(S)(C)C
• InChI: InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3
• InChIKey: WMXCDAVJEZZYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-2-thiol
• IUPAC Traditional name: 2-methyl-2-propanethiol
• Synonyms: tert-Butyl mercaptan; 2-Methyl-2-propanethiol; t-BuSH; 2-methylpropane-2-thioH; 2-methyl-2-propanethioH; tert-butyl mercaptaH; TBM; Tert-Butylthiol; 叔丁硫醇; 2-甲基-2-丙硫醇

Database IDs

• CAS Number: 75-66-1
• EC Number: 200-890-2
• MDL Number: MFCD00004857
• Beilstein Number: 505947
• PubChem SID: 24852052; 24846894; 24874082; 162224052
• PubChem CID: 6387
• Chemspider ID: 6147
• Wikipedia Title: Tert-Butylthiol

CALCULATED PROPERTIES

• Acid pKa: 10.018098
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5791838
• LogD (pH = 7.4): 1.5782262
• Log P: 1.5791961
• Molar Refractivity: 28.1939 cm^3
• Polarizability: 11.169648 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless, clear liquid
• Melting Point: -0.5 °C(lit.); -0.50°C
• Boiling Point: 62 - 65°C; 62-65 °C(lit.)
• Flash Point: -11.2 °F; -24 °C
• Density: 0.8 g/mL (25 °C); 0.8 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.); n20/D 1.424
• Vapor Pressure: 303.5 mmHg ( 37.7 °C)
• Vapor Density: 3.1 (vs air)

Safety Information

• RTECS: TZ7660000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2347
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-41
• Safety Statements: 3-16-26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2347 3/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥98.5%; 99%
• Grade: purum
• Linear Formula: (CH3)3CSH

DETAILS

Sigma Aldrich - 109207

Packaging
100, 500 mL in glass bottle
2 L in glass bottle

Sigma Aldrich - 519499

Legal Information
Product of Arkema