8-sulfanyloctan-1-ol

• ChemBase ID: 142621
• Molecular Formular: C8H18OS
• Molecular Mass: 162.29292
• Monoisotopic Mass: 162.1078362
• SMILES: C(CCCCS)CCCO
• Canonical SMILES: OCCCCCCCCS
• InChI: InChI=1S/C8H18OS/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
• InChIKey: XJTWZETUWHTBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-sulfanyloctan-1-ol
• IUPAC Traditional name: 8-sulfanyloctan-1-ol
• Synonyms: 8-Hydroxy-1-octanethiol; 8-Mercapto-1-octanol; 8-羟基-1-辛烷硫醇; 8-巯基-1-辛醇

Database IDs

• CAS Number: 33065-54-2
• MDL Number: MFCD02258670
• PubChem SID: 162236847
• PubChem CID: 11041028

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.200824
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3982794
• LogD (pH = 7.4): 2.3976502
• Log P: 2.3982873
• Molar Refractivity: 48.4962 cm^3
• Polarizability: 19.141773 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Density: 0.930 g/mL at 25 °C
• Refractive Index: n20/D 1.484

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Linear Formula: HSCH2(CH2)6CH2OH

DETAILS

Sigma Aldrich - 706922

Packaging
1 g in glass bottle