2-methylcyclohexan-1-one; 3-methylcyclohexan-1-one; 4-methylcyclohexan-1-one

• ChemBase ID: 156618
• Molecular Formular: C21H36O3
• Molecular Mass: 336.50874
• Monoisotopic Mass: 336.26644501
• SMILES: CC1CCC(=O)CC1.CC1CCCC(=O)C1.CC1CCCCC1=O
• Canonical SMILES: CC1CCCCC1=O.CC1CCCC(=O)C1.CC1CCC(=O)CC1
• InChI: InChI=1S/3C7H12O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*6H,2-5H2,1H3
• InChIKey: DBCPUKYDKSIRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexan-1-one; 3-methylcyclohexan-1-one; 4-methylcyclohexan-1-one
• IUPAC Traditional name: 2-methylcyclohexanone; 3-methylcyclohexanone; 4-methylcyclohexanone
• Synonyms: Methylcyclohexanone; 甲基环己酮

Database IDs

• CAS Number: 1331-22-2
• EC Number: 215-556-1
• MDL Number: MFCD00167116
• PubChem SID: 162250755; 24884680
• PubChem CID: 23424059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7752134
• LogD (pH = 7.4): 1.7752134
• Log P: 1.7752134
• Molar Refractivity: 32.796 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-169 °C(lit.)
• Flash Point: 118 °F; 48 °C
• Density: 0.914 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.446

Safety Information

• RTECS: GW1575000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2297
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• Safety Statements: 16
• RID/ADR: UN 2297 3/PG 3

Product Information

• Purity: ≥98.0% (GC)
• Compostion: 3-methylcyclohexanone, ~70%; 4-methylcyclohexanone, ~30%
• Empirical Formula (Hill Notation): C7H12O