hexane-1,6-dithiol

• ChemBase ID: 143396
• Molecular Formular: C6H14S2
• Molecular Mass: 150.30536
• Monoisotopic Mass: 150.05369245
• SMILES: C(CCCS)CCS
• Canonical SMILES: SCCCCCCS
• InChI: InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
• InChIKey: SRZXCOWFGPICGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,6-dithiol
• IUPAC Traditional name: hexane-1,6-dithiol
• Synonyms: DMH; 1,6-Dimercaptohexane; Hexamethylene dimercaptan; 1,6-Hexanedithiol; 1,6-二巯基己烷; 六亚甲基二硫醇; 1,6-己二硫醇

Database IDs

• CAS Number: 1191-43-1
• EC Number: 214-735-1
• MDL Number: MFCD00004910
• Beilstein Number: 1732507
• PubChem SID: 24901736; 162237616; 24895437; 24877567
• PubChem CID: 14491
• FEMA ID: 3495
• Council of Europe Number: 11486
• Flavis Number: 12.067

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.899794
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7605033
• LogD (pH = 7.4): 2.7592454
• Log P: 2.7605195
• Molar Refractivity: 45.3228 cm^3
• Polarizability: 17.90411 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: -21 °C(lit.); -21°C
• Boiling Point: 118-119 °C/15 mmHg(lit.); 242-243°C
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C
• Density: 0.983 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.5130; n20/D 1.511(lit.); n20/D 1.513
• Vapor Pressure: ~1 mmHg ( 20 °C)
• Organoleptic: fatty; meaty

Safety Information

• RTECS: MO3500000
• European Hazard Symbols: X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H227
• GHS Precautionary statements: P210-P261-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); 96%; 97%; 99.5%
• Grade: FG; Halal; Kosher; purum
• Linear Formula: HS(CH2)6SH

DETAILS

Sigma Aldrich - H12005

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 725382

Packaging
1 g in glass bottle

Sigma Aldrich - W349518

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