2-(2-methylpropanoyl)cyclohexan-1-one

• ChemBase ID: 144601
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC(C)C(=O)C1CCCCC1=O
• Canonical SMILES: O=C1CCCCC1C(=O)C(C)C
• InChI: InChI=1S/C10H16O2/c1-7(2)10(12)8-5-3-4-6-9(8)11/h7-8H,3-6H2,1-2H3
• InChIKey: PFOYYSGBGILOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropanoyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(2-methylpropanoyl)cyclohexan-1-one
• Synonyms: 2-(2-Methyl-1-oxopropyl)cyclohexanone; 2-Isobutyrylcyclohexanone; 2-Isobutyrylcyclohexanone; 2-(2-甲基-1-氧代丙烷)环己酮; 2-异丁酰基环己酮

Database IDs

• CAS Number: 39207-65-3
• MDL Number: MFCD00466185
• PubChem SID: 162238813
• PubChem CID: 11469301

CALCULATED PROPERTIES

• Acid pKa: 8.033692
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.794762
• LogD (pH = 7.4): 2.7060583
• Log P: 2.7960207
• Molar Refractivity: 47.2916 cm^3
• Polarizability: 18.565256 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F
• Density: 1.0076 g/mL at 25 °C
• Refractive Index: n20/D 1.5006

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C10H16O2

DETAILS

Sigma Aldrich - 682675

Packaging
1, 5 g in glass bottle