propane-2-thiol

• ChemBase ID: 140086
• Molecular Formular: C3H8S
• Molecular Mass: 76.16062
• Monoisotopic Mass: 76.03467126
• SMILES: CC(C)S
• Canonical SMILES: CC(S)C
• InChI: InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
• InChIKey: KJRCEJOSASVSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-2-thiol
• IUPAC Traditional name: 2-propanethiol
• Synonyms: Isopropyl mercaptan; 2-Propanethiol; 异丙硫醇; 2-丙硫醇; 2-丙烷硫醇

Database IDs

• CAS Number: 75-33-2
• EC Number: 200-861-4
• MDL Number: MFCD00004863
• Beilstein Number: 605260
• PubChem SID: 24898590; 24901931; 24881336; 162234330
• PubChem CID: 6364
• FEMA ID: 3897
• Flavis Number: 12.197

CALCULATED PROPERTIES

• Acid pKa: 10.122806
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4023877
• LogD (pH = 7.4): 1.401635
• Log P: 1.4023974
• Molar Refractivity: 23.5065 cm^3
• Polarizability: 9.322162 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid, Packaged under argon
• Melting Point: -131 °C(lit.); -131°C
• Boiling Point: 57-60 °C(lit.); 57-60°C
• Flash Point: -29.2 °F; -34 °C; -34°C (-29°F)
• Density: 0.82 g/mL at 25 °C(lit.); 0.8200
• Refractive Index: 1.4255; n20/D 1.426; n20/D 1.426(lit.)
• Vapor Pressure: 455 mmHg ( 37.8 °C)
• Vapor Density: 2.6 (vs air)
• Organoleptic: meaty; sulfurous; alliaceous (onion, garlic)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: TZ7302000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 2402; UN2402
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-36/37/38-50/53
• Safety Statements: 16-26; 9-16-23-26-37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H400-H410-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280G-P273-P305+P351+P338-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2402 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); ≥98%; 98%
• Grade: NI
• Linear Formula: (CH3)2CHSH

DETAILS

Sigma Aldrich - 59590

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - P50773

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W389706

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