5-phenylcyclohexane-1,3-dione

• ChemBase ID: 75213
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: O=C1CC(c2ccccc2)CC(=O)C1
• Canonical SMILES: O=C1CC(CC(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: UPPYKNLSSLIIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylcyclohexane-1,3-dione
• IUPAC Traditional name: 5-phenylcyclohexane-1,3-dione
• Synonyms: 1,3-Dioxo-5-phenylcyclohexane; 5-Phenylcyclohexane-1,3-dione 98%; 5-Phenyl-1,3-cyclohexanedione; 5-Phenylcyclohexane-1,3-dione; 5-phenylcyclohexane-1,3-dione; 5-苯基-1,3-环己二酮; 5-苯基环己烷-1,3-二酮

Database IDs

• CAS Number: 493-72-1
• EC Number: 000-000-0
• MDL Number: MFCD00051846
• Beilstein Number: 1103470
• PubChem SID: 24861418; 162040131
• PubChem CID: 568962

CALCULATED PROPERTIES

• Acid pKa: 8.755725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2414932
• LogD (pH = 7.4): 2.2230113
• Log P: 2.241734
• Molar Refractivity: 53.5842 cm^3
• Polarizability: 20.79024 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 °C(lit.); 188°C; ca 185°C dec.

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 96%; 97%
• Linear Formula: C6H5C6H7(=O)2

DETAILS

Sigma Aldrich - 346578

Packaging
5 g in glass bottle