butane-2-thiol

• ChemBase ID: 135403
• Molecular Formular: C4H10S
• Molecular Mass: 90.1872
• Monoisotopic Mass: 90.05032132
• SMILES: CCC(C)S
• Canonical SMILES: CCC(S)C
• InChI: InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3
• InChIKey: LOCHFZBWPCLPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-2-thiol
• IUPAC Traditional name: 2-butanethiol
• Synonyms: sec-Butyl mercaptan; Mercaptan C4; 2-Butanethiol; C4 硫醇; 仲丁基硫醇; 2-丁硫醇

Database IDs

• CAS Number: 513-53-1
• EC Number: 208-165-2
• MDL Number: MFCD00004865
• Beilstein Number: 1718766
• PubChem SID: 24902043; 24846588; 162229677
• PubChem CID: 10560
• Flavis Number: 12.104

CALCULATED PROPERTIES

• Acid pKa: 10.09715
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9249096
• LogD (pH = 7.4): 1.9241111
• Log P: 1.9249197
• Molar Refractivity: 28.0305 cm^3
• Polarizability: 11.168704 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84.6-85.2 °C(lit.)
• Flash Point: -23 °C; -9.4 °F
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)
• Vapor Pressure: 142 mmHg ( 37.7 °C)

Safety Information

• 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

Product Information

• Purity: ≥98%; 98%
• Linear Formula: CH3CH2CH(SH)CH3

DETAILS

Sigma Aldrich - 102911

Packaging
500 mL in glass bottle

Sigma Aldrich - W509434

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