2-methylbutane-1-thiol

• ChemBase ID: 145171
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CCC(C)CS
• Canonical SMILES: CCC(CS)C
• InChI: InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
• InChIKey: WGQKBCSACFQGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutane-1-thiol
• IUPAC Traditional name: 2-methyl-1-butanethiol
• Synonyms: 2-Methyl-1-butanethiol; 2-methylbutane-1-thiol; 2-甲基-1-丁硫醇; 2-甲基-1-丁烷硫醇

Database IDs

• CAS Number: 1878-18-8
• EC Number: 217-515-3
• MDL Number: MFCD00004883
• PubChem SID: 24851469; 24901624; 162239381
• PubChem CID: 15877
• FEMA ID: 3303
• Council of Europe Number: 11509
• Flavis Number: 12.048

CALCULATED PROPERTIES

• Acid pKa: 10.175214
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4216557
• LogD (pH = 7.4): 2.4209886
• Log P: 2.4216642
• Molar Refractivity: 32.6351 cm^3
• Polarizability: 13.014373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117 °C(lit.); 116-117°C
• Flash Point: 19 °C; 19°C(67°F); 66.2 °F
• Density: 0.845; 0.848 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.447(lit.)
• Vapor Pressure: 41.4 mmHg ( 37.7 °C)
• Hydrophobicity(logP): 2.632

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1111; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33; 9-16-23-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 1111 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 95%; 99%
• Linear Formula: C2H5CH(CH3)CH2SH

DETAILS

Sigma Aldrich - 191132

Packaging
5 g in glass bottle

Sigma Aldrich - W330302

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