(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

• ChemBase ID: 158177
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@H]1CC[C@@H](C(=O)C1)C(C)C
• Canonical SMILES: C[C@H]1CC[C@@H](C(=O)C1)C(C)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
• InChIKey: NFLGAXVYCFJBMK-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: (+)-menthone
• Synonyms: (1S,4R)-p-Menthan-3-one; (2R,5S)-2-Isopropyl-5-methylcyclohexanone; (+)-Menthone; (1S,4R)-对-薄荷烷-3-酮; (2R,5S)-2-异丙基-5-甲基环己酮; (+)-薄荷酮

Database IDs

• CAS Number: 3391-87-5
• EC Number: 222-227-6
• MDL Number: MFCD00210063
• Beilstein Number: 2041367
• PubChem SID: 162252313; 24882801
• PubChem CID: 443159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0497873
• LogD (pH = 7.4): 3.0497873
• Log P: 3.0497873
• Molar Refractivity: 46.5201 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209-210 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.893 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.450
• Optical Rotation: [α]20/D +29±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O