1-(4-cyclohexylphenyl)ethan-1-one

• ChemBase ID: 89411
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: O=C(c1ccc(cc1)C1CCCCC1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C14H18O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3
• InChIKey: MSDQNIRGPBARGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclohexylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-cyclohexylphenyl)ethanone
• Synonyms: 4′-Cyclohexylacetophenone; 1-(4-Cyclohexylphenyl)ethan-1-one; 4'-Cyclohexylacetophenone 98%; 1-(4-cyclohexylphenyl)ethanone; 4'-Cyclohexylacetophenone; 4′-环己基苯乙酮; 4'-环己基苯乙酮

Database IDs

• CAS Number: 18594-05-3
• EC Number: 242-432-4
• MDL Number: MFCD00001453
• Beilstein Number: 1962365
• PubChem SID: 24858170; 162076291
• PubChem CID: 87715

CALCULATED PROPERTIES

• Acid pKa: 16.207565
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6458826
• LogD (pH = 7.4): 3.6458826
• Log P: 3.6458826
• Molar Refractivity: 62.6524 cm^3
• Polarizability: 24.32899 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C; 66-70°C; 68 - 70°C; 68-70 °C(lit.)
• Boiling Point: 179-181 °C/14 mmHg(lit.); 179-181°C/14mm
• Hydrophobicity(logP): 4.201

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: C6H11C6H4COCH3

DETAILS

Sigma Aldrich - 301167

Packaging
25 g in glass bottle