2-(4-ethylphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66246
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C=O)c1ccc(cc1)CC.O
• Canonical SMILES: CCc1ccc(cc1)C(=O)C=O.O
• InChI: InChI=1S/C10H10O2.H2O/c1-2-8-3-5-9(6-4-8)10(12)7-11;/h3-7H,2H2,1H3;1H2
• InChIKey: QFDCQUPYEYQFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171381-90-0
• MDL Number: MFCD08705868
• PubChem SID: 162031985
• PubChem CID: 44118760

CALCULATED PROPERTIES

• Acid pKa: 14.453977
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5785542
• LogD (pH = 7.4): 2.5785542
• Log P: 2.5785542
• Molar Refractivity: 46.9593 cm^3
• Polarizability: 17.733839 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%