4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 151923
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: CSCCCCO
• Canonical SMILES: CSCCCCO
• InChI: InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
• InChIKey: JNTVUHZXIJFHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: 4-(methylsulfanyl)butan-1-ol
• Synonyms: 4-(Methylthio)-1-butanol; 4-(Methylmercapto)butanol; 4-(Methylthio)butanol; 4-(甲硫基)-1-丁醇; 4-甲基硫代丁醇

Database IDs

• CAS Number: 20582-85-8
• MDL Number: MFCD00002973
• PubChem SID: 162246069; 24859180
• PubChem CID: 519793

CALCULATED PROPERTIES

• Acid pKa: 15.973409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0070219
• LogD (pH = 7.4): 1.0070219
• Log P: 1.0070219
• Molar Refractivity: 34.7432 cm^3
• Polarizability: 13.617294 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98 °C/20 mmHg(lit.); 95-98°C/20mm
• Flash Point: 101°C(215°F); 102 °C; 215.6 °F
• Density: 0.993 g/mL at 25 °C(lit.); 0.999
• Refractive Index: 1.4870; n20/D 1.487(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3S(CH2)4OH

DETAILS

Sigma Aldrich - 319694

Packaging
1 g in glass bottle