2-methylpropane-1-thiol

• ChemBase ID: 147119
• Molecular Formular: C4H10S
• Molecular Mass: 90.1872
• Monoisotopic Mass: 90.05032132
• SMILES: CC(C)CS
• Canonical SMILES: SCC(C)C
• InChI: InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
• InChIKey: BDFAOUQQXJIZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-1-thiol
• IUPAC Traditional name: 2-methyl-1-propanethiol
• Synonyms: Isobutyl mercaptan; 2-Methyl-1-propanethiol; 异丁硫醇; 2-甲基-1-丙硫醇

Database IDs

• CAS Number: 513-44-0
• EC Number: 208-162-6
• MDL Number: MFCD00004882
• Beilstein Number: 1730890
• PubChem SID: 162241310; 24847119; 24901910
• PubChem CID: 10558
• FEMA ID: 3874
• Flavis Number: 12.173

CALCULATED PROPERTIES

• Acid pKa: 10.177573
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.977087
• LogD (pH = 7.4): 1.9764235
• Log P: 1.9770955
• Molar Refractivity: 28.0341 cm^3
• Polarizability: 11.167757 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89 °C(lit.)
• Flash Point: -10 °C; 14 °F
• Density: 0.831 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4385(lit.)
• Vapor Pressure: 124 mmHg ( 37.8 °C)
• Vapor Density: 3.1 (vs air)

Safety Information

• RTECS: TZ7630000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2347
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: 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 2347 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 92%
• Grade: FG; Halal; Kosher; technical grade
• Linear Formula: (CH3)2CHCH2SH

DETAILS

Sigma Aldrich - W387401

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 112917

Packaging
100, 500 mL in glass bottle