2-benzoylcyclohexan-1-one

• ChemBase ID: 145029
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: c1ccc(cc1)C(=O)C1CCCCC1=O
• Canonical SMILES: O=C1CCCCC1C(=O)c1ccccc1
• InChI: InChI=1S/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: YTVQIZRDLKWECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylcyclohexan-1-one
• IUPAC Traditional name: 2-benzoylcyclohexan-1-one
• Synonyms: 2-Benzoylcyclohexanone; 2-Benzoylcyclohexanone; 2-苯甲酰环己酮

Database IDs

• CAS Number: 3580-38-9
• MDL Number: MFCD00524769
• PubChem SID: 162239239; 24869831
• PubChem CID: 275627

CALCULATED PROPERTIES

• Acid pKa: 8.83585
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9769135
• LogD (pH = 7.4): 2.961604
• Log P: 2.9771123
• Molar Refractivity: 58.3562 cm^3
• Polarizability: 22.612633 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5COC6H9(=O)

DETAILS

Sigma Aldrich - 461229

Packaging
5, 25 g in glass bottle