2-(4-cyclohexylphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66229
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(C=O)c1ccc(cc1)C1CCCCC1.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C1CCCCC1.O
• InChI: InChI=1S/C14H16O2.H2O/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;/h6-11H,1-5H2;1H2
• InChIKey: BYPHDBHOPFJXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-cyclohexylphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 4-Cyclohexylphenylglyoxal hydrate 95%; 4-Cyclohexylphenylglyoxal hydrate

Database IDs

• CAS Number: 99433-89-3
• MDL Number: MFCD08272329
• PubChem SID: 162031968
• PubChem CID: 44118537

CALCULATED PROPERTIES

• Acid pKa: 14.433079
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7355533
• LogD (pH = 7.4): 3.7355533
• Log P: 3.7355533
• Molar Refractivity: 63.5087 cm^3
• Polarizability: 24.372372 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%