2-(methylsulfanyl)cyclohexan-1-one

• ChemBase ID: 150598
• Molecular Formular: C7H12OS
• Molecular Mass: 144.23458
• Monoisotopic Mass: 144.060886
• SMILES: CSC1CCCCC1=O
• Canonical SMILES: CSC1CCCCC1=O
• InChI: InChI=1S/C7H12OS/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
• InChIKey: QFABNUVNDKOIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)cyclohexan-1-one
• Synonyms: 2-(Methylthio)cyclohexanone; 2-(methylsulfanyl)cyclohexan-1-one; 2-(甲硫基)环己酮

Database IDs

• CAS Number: 52190-35-9
• MDL Number: MFCD00209603
• PubChem SID: 162244759; 24866619
• PubChem CID: 4245199

CALCULATED PROPERTIES

• Acid pKa: 19.489594
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.047951
• LogD (pH = 7.4): 2.047951
• Log P: 2.047951
• Molar Refractivity: 40.5176 cm^3
• Polarizability: 16.028934 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45 °C/10.1 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 1.069 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Hydrophobicity(logP): 1.226

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3SC6H9(=O)

DETAILS

Sigma Aldrich - 425206

Packaging
1, 5 g in glass bottle