1-benzoylcyclohexan-1-ol

• ChemBase ID: 70548
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=O)(c1ccccc1)C1(CCCCC1)O
• Canonical SMILES: O=C(C1(O)CCCCC1)c1ccccc1
• InChI: InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2
• InChIKey: QNODIIQQMGDSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylcyclohexan-1-ol
• IUPAC Traditional name: 1-benzoylcyclohexan-1-ol
• Synonyms: 1-Benzoylcyclohexanol; (1-Hydroxycyclohexyl)(phenyl)methanone; 1-Hydroxycyclohexyl phenyl ketone; 1-羟基环己基苯基酮

Database IDs

• CAS Number: 947-19-3
• EC Number: 213-426-9
• MDL Number: MFCD00059561
• Beilstein Number: 2330973
• PubChem SID: 24865319; 162036263
• PubChem CID: 70355

CALCULATED PROPERTIES

• Acid pKa: 12.978443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7410629
• LogD (pH = 7.4): 2.741062
• Log P: 2.7410629
• Molar Refractivity: 59.217 cm^3
• Polarizability: 23.15909 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 47-50 °C(lit.)
• Boiling Point: >225°C; 175 °C/15 mmHg(lit.)
• Flash Point: >150°C(302°F)
• Density: 1.170

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36
• Safety Statements: 26-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: HOC6H10COC6H5

DETAILS

Sigma Aldrich - 405612

Packaging
50, 250 g in glass bottle