(methylsulfanyl)cyclohexane

• ChemBase ID: 301939
• Molecular Formular: C7H14S
• Molecular Mass: 130.25106
• Monoisotopic Mass: 130.08162145
• SMILES: CSC1CCCCC1
• Canonical SMILES: CSC1CCCCC1
• InChI: InChI=1S/C7H14S/c1-8-7-5-3-2-4-6-7/h7H,2-6H2,1H3
• InChIKey: QQBIOCGHCKNYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)cyclohexane
• IUPAC Traditional name: (methylsulfanyl)cyclohexane
• Synonyms: Cyclohexyl methyl sulfide; 甲基硫环己酯

Database IDs

• CAS Number: 7133-37-1
• EC Number: 230-431-1
• MDL Number: MFCD00039460
• Beilstein Number: 1919309

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.815294
• LogD (pH = 7.4): 2.815294
• Log P: 2.815294
• Molar Refractivity: 40.0043 cm^3
• Polarizability: 15.97275 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80°C
• Boiling Point: 89-90°C/35mm
• Flash Point: 61°C(142°F)
• Density: 0.944
• Refractive Index: 1.4940

Safety Information

• UN Number: UN3334
• Hazard Class: 9
• Packing Group: III
• Safety Statements: 23
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P261

Product Information

• Purity: 97%