butane-2,3-dithiol

• ChemBase ID: 144869
• Molecular Formular: C4H10S2
• Molecular Mass: 122.2522
• Monoisotopic Mass: 122.02239232
• SMILES: CC(C(C)S)S
• Canonical SMILES: CC(C(S)C)S
• InChI: InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
• InChIKey: TWWSEEHCVDRRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-2,3-dithiol
• IUPAC Traditional name: butane-2,3-dithiol
• Synonyms: 2,3-Butanedithiol; 2,3-丁二硫醇

Database IDs

• CAS Number: 4532-64-3
• EC Number: 224-870-8
• MDL Number: MFCD00010024
• PubChem SID: 24901725; 162239081; 24856030
• PubChem CID: 548353
• FEMA ID: 3477
• Council of Europe Number: 725
• Flavis Number: 12.022

CALCULATED PROPERTIES

• Acid pKa: 9.681077
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.7637198
• LogD (pH = 7.4): 1.7616403
• Log P: 1.7637464
• Molar Refractivity: 35.7008 cm^3
• Polarizability: 14.216277 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-87 °C/50 mmHg(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5194(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3336 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥99%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3CH(SH)CH(SH)CH3

DETAILS

Sigma Aldrich - 264695

Packaging
1 g in glass bottle

Sigma Aldrich - W347701

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