(5R)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

• ChemBase ID: 303931
• Molecular Formular: C10H18OS
• Molecular Mass: 186.31432
• Monoisotopic Mass: 186.1078362
• SMILES: C[C@@H]1CCC(C(=O)C1)C(C)(C)S
• Canonical SMILES: C[C@@H]1CCC(C(=O)C1)C(S)(C)C
• InChI: InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8?/m1/s1
• InChIKey: RVOKNSFEAOYULQ-GVHYBUMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: (5R)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
• Synonyms: 8-Mercaptomenthone; p-Mentha-8-thiol-3-one, cis + trans; 对-薄荷-8-硫醇-3-酮,顺式+反式

Database IDs

• CAS Number: 38462-22-5
• EC Number: 253-953-1
• MDL Number: MFCD00012393

CALCULATED PROPERTIES

• Acid pKa: 9.896285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7783775
• LogD (pH = 7.4): 2.7771103
• Log P: 2.7783937
• Molar Refractivity: 54.3292 cm^3
• Polarizability: 21.550638 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270-272°C
• Flash Point: 108°C(226°F)
• Density: 1.00

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 85%