5-methyl-2-(propan-2-yl)cyclohexan-1-one

• ChemBase ID: 109611
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(C)C1CCC(C)CC1=O
• Canonical SMILES: CC1CCC(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
• InChIKey: NFLGAXVYCFJBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: p-menthan-3-one
• Synonyms: ISOMENTHONE; 2-Isopropyl-5-methylcyclohexanone; Menthone; Menthone, mixture of isomers; 2-Isopropyl-5-methylcyclohexanone; 5-甲基-2-异丙基环己酮; 薄荷酮; 薄荷酮,异构体混合物

Database IDs

• CAS Number: 491-07-6; 10458-14-7
• EC Number: 207-727-4; 233-944-9
• MDL Number: MFCD00062998
• Beilstein Number: 774527
• PubChem SID: 24882809; 162096268
• PubChem CID: 6986

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: 210°C; 85-88 °C/12 mmHg(lit.); ca 207°C
• Flash Point: 156.2 °F; 69 °C; 72°C(162°F)
• Density: 0.894; 0.895 g/ml; 0.896 g/mL at 20 °C(lit.)

Safety Information

• RTECS: OS9541500; OS9542500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43-52/53
• Safety Statements: 26-36/37-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H302-H319-H334
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 63680

Packaging
100 mL in glass bottle