3-sulfanylhexan-1-ol

• ChemBase ID: 295771
• Molecular Formular: C6H14OS
• Molecular Mass: 134.23976
• Monoisotopic Mass: 134.07653607
• SMILES: CCCC(CCO)S
• Canonical SMILES: CCCC(CCO)S
• InChI: InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
• InChIKey: TYZFMFVWHZKYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylhexan-1-ol
• IUPAC Traditional name: 3-sulfanylhexan-1-ol
• Synonyms: 3-Mercapto-1-hexanol; 3-硫基-1-己醇

Database IDs

• CAS Number: 51755-83-0
• MDL Number: MFCD00792515
• Beilstein Number: 1846873
• PubChem SID: 180681302
• PubChem CID: 521348

CALCULATED PROPERTIES

• Acid pKa: 10.046418
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3825268
• LogD (pH = 7.4): 1.3816295
• Log P: 1.3825382
• Molar Refractivity: 39.0406 cm^3
• Polarizability: 15.456077 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250°C
• Flash Point: >100°C(212°F)
• Density: 0.974
• Refractive Index: 1.4800

Safety Information

• European Hazard Symbols: X
• Risk Statements: 36/37/38-42/43
• Safety Statements: 23-24-26-37-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H334-H315-H319-H317-H335
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%