octane-1,8-dithiol

• ChemBase ID: 150006
• Molecular Formular: C8H18S2
• Molecular Mass: 178.35852
• Monoisotopic Mass: 178.08499258
• SMILES: C(CCCCS)CCCS
• Canonical SMILES: SCCCCCCCCS
• InChI: InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
• InChIKey: PGTWZHXOSWQKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1,8-dithiol
• IUPAC Traditional name: octane-1,8-dithiol
• Synonyms: Octamethylene dimercaptan; 1,8-Dimercaptooctane; 1,8-Octanedithiol; 1,8-二巯基辛烷; 1,8-辛二硫醇

Database IDs

• CAS Number: 1191-62-4
• EC Number: 214-738-8
• MDL Number: MFCD00003574
• Beilstein Number: 1735431
• PubChem SID: 162244168; 24897980; 24901755
• PubChem CID: 14493
• FEMA ID: 3514
• Council of Europe Number: 2331
• Flavis Number: 12.034

CALCULATED PROPERTIES

• Acid pKa: 9.899794
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.6496408
• LogD (pH = 7.4): 3.6483827
• Log P: 3.6496568
• Molar Refractivity: 54.5248 cm^3
• Polarizability: 21.595852 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 269-270 °C(lit.); 269-270°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.960; 0.97 g/mL at 25 °C(lit.)
• Refractive Index: 1.5050; n20/D 1.505(lit.)
• Organoleptic: meaty; sulfurous

Safety Information

• RTECS: RG9610000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36; 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; 98%
• Grade: Kosher
• Linear Formula: HS(CH2)8SH

DETAILS

Sigma Aldrich - O3605

Packaging
1, 5 g in glass bottle

Sigma Aldrich - W351407

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