1-(methylsulfanyl)butane

• ChemBase ID: 302268
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CCCCSC
• Canonical SMILES: CCCCSC
• InChI: InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
• InChIKey: WCXXISMIJBRDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)butane
• IUPAC Traditional name: 2-thiahexane
• Synonyms: Methyl n-butyl sulfide; n-Butyl methyl sulfide; 正丁基甲基硫醚

Database IDs

• CAS Number: 628-29-5
• EC Number: 211-034-2
• MDL Number: MFCD00015256
• Beilstein Number: 1730959

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4437006
• LogD (pH = 7.4): 2.4437006
• Log P: 2.4437006
• Molar Refractivity: 32.8145 cm^3
• Polarizability: 13.018902 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-123°C
• Flash Point: 20°C(68°F)
• Density: 0.850
• Refractive Index: 1.4621

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 16-23-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P261-P243

Product Information

• Purity: 98+%