3-methylbutane-2-thiol

• ChemBase ID: 146535
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CC(C)C(C)S
• Canonical SMILES: CC(C(C)C)S
• InChI: InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
• InChIKey: BFLXFRNPNMTTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutane-2-thiol
• IUPAC Traditional name: 3-methylbutane-2-thiol
• Synonyms: 3-methylbutane-2-thiol; 3-Methyl-2-butanethiol; 3-甲基-2-丁烷硫醇; 3-甲基-2-丁硫醇

Database IDs

• CAS Number: 2084-18-6
• EC Number: 218-223-9
• MDL Number: MFCD00039648
• PubChem SID: 162240729; 24901625
• PubChem CID: 519823
• FEMA ID: 3304
• Council of Europe Number: 11510
• Flavis Number: 12.049

CALCULATED PROPERTIES

• Acid pKa: 10.071564
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2898817
• LogD (pH = 7.4): 2.2890348
• Log P: 2.2898927
• Molar Refractivity: 32.5021 cm^3
• Polarizability: 13.01541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C; 109-112 °C(lit.)
• Flash Point: 15 °C; 3°C(37°F); 59 °F
• Density: 0.840; 0.841 g/mL at 25 °C(lit.)
• Refractive Index: 1.444; n20/D 1.444(lit.)
• Hydrophobicity(logP): 2.412

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); X
• UN Number: 3336; UN3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-20/22-36/37/38
• Safety Statements: 9-16-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H302-H332-H315-H319-H335
• GHS Precautionary statements: P210; P210-P261-P280G-P305+P351+P338-P403+P233
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 2

Product Information

• Purity: ≥98%; 95%; 95%, remainder mainly 2-methyl-1-butanethiol
• Grade: Halal; Kosher
• Linear Formula: (CH3)2CHCH(SH)CH3

DETAILS

Sigma Aldrich - W330418

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle