butane-1,4-dithiol

• ChemBase ID: 146843
• Molecular Formular: C4H10S2
• Molecular Mass: 122.2522
• Monoisotopic Mass: 122.02239232
• SMILES: C(CCS)CS
• Canonical SMILES: SCCCCS
• InChI: InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
• InChIKey: SMTOKHQOVJRXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,4-dithiol
• IUPAC Traditional name: 1,4-butanedithiol
• Synonyms: 1,4-Dimercaptobutane; Tetramethylene dimercaptan; 1,4-Butanedithiol; 1,4-二巯基丁烷; 1,4-二硫丁烷; 1,4-丁二硫醇

Database IDs

• CAS Number: 1191-08-8
• EC Number: 214-728-3
• MDL Number: MFCD00004906
• Beilstein Number: 1697080
• PubChem SID: 24892077; 24902088; 24851419; 162241035
• PubChem CID: 79148
• Flavis Number: 12.103

CALCULATED PROPERTIES

• Acid pKa: 9.899531
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.871366
• LogD (pH = 7.4): 1.8701073
• Log P: 1.8713821
• Molar Refractivity: 36.1208 cm^3
• Polarizability: 14.213506 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/30 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.529(lit.); n20/D 1.53
• Organoleptic: meaty

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90% (RT); ≥97%; 97%
• Grade: technical
• Linear Formula: HS(CH2)4SH

DETAILS

Sigma Aldrich - B85404

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W520802

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