4-(4-hydroxyphenyl)cyclohexan-1-one

• ChemBase ID: 68512
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(=O)CCC(CC1)c1ccc(cc1)O
• Canonical SMILES: O=C1CCC(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2
• InChIKey: SLJYPZJZQIHNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)cyclohexan-1-one
• IUPAC Traditional name: 4-(4-hydroxyphenyl)cyclohexan-1-one
• Synonyms: 4-(4-Hydroxyphenyl)cyclohexanone; 4-(4-Hydroxyphenyl)cyclohexanone; 4-(4-羟基苯基)环己酮

Database IDs

• CAS Number: 105640-07-1
• EC Number: 423-920-8
• MDL Number: MFCD00210693
• Beilstein Number: 3269332
• PubChem SID: 162034243; 24879919
• PubChem CID: 4598916

CALCULATED PROPERTIES

• Acid pKa: 9.5020485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6054091
• LogD (pH = 7.4): 2.602052
• Log P: 2.605452
• Molar Refractivity: 54.8719 cm^3
• Polarizability: 21.32149 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: ≥97.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H14O2

DETAILS

Sigma Aldrich - 56117

Packaging
25 g in poly bottle