4-methyl-4-sulfanylpentan-2-ol

• ChemBase ID: 296835
• Molecular Formular: C6H14OS
• Molecular Mass: 134.23976
• Monoisotopic Mass: 134.07653607
• SMILES: CC(CC(C)(C)S)O
• Canonical SMILES: CC(CC(S)(C)C)O
• InChI: InChI=1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
• InChIKey: FDBQLLMYSACLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-sulfanylpentan-2-ol
• IUPAC Traditional name: 4-methyl-4-sulfanylpentan-2-ol
• Synonyms: 4-Mercapto-4-methyl-2-pentanol; 4-巯基-4-甲基-2-戊醇

Database IDs

• CAS Number: 31539-84-1
• MDL Number: MFCD10688294
• PubChem SID: 180682366
• PubChem CID: 6429308

CALCULATED PROPERTIES

• Acid pKa: 9.967373
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0088071
• LogD (pH = 7.4): 1.0077311
• Log P: 1.0088209
• Molar Refractivity: 39.0218 cm^3
• Polarizability: 15.45699 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40°C/0.6mm
• Flash Point: 70°C(158°F)
• Density: 0.957
• Refractive Index: 1.4710

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%