2-oxo-2-(2,4,6-trimethylphenyl)acetaldehyde hydrate

• ChemBase ID: 66241
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C=O)c1c(cc(cc1C)C)C.O
• Canonical SMILES: O=CC(=O)c1c(C)cc(cc1C)C.O
• InChI: InChI=1S/C11H12O2.H2O/c1-7-4-8(2)11(9(3)5-7)10(13)6-12;/h4-6H,1-3H3;1H2
• InChIKey: SBIUCNOOFPPMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(2,4,6-trimethylphenyl)acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-(2,4,6-trimethylphenyl)acetaldehyde hydrate
• Synonyms: 2,4,6-Trimethylphenylglyoxal hydrate 95%; 2,4,6-Trimethylphenylglyoxal hydrate

Database IDs

• CAS Number: 142751-35-7
• MDL Number: MFCD08705863; MFCD0870586
• PubChem SID: 162031980
• PubChem CID: 44118758

CALCULATED PROPERTIES

• Acid pKa: 14.68514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.160828
• LogD (pH = 7.4): 3.160828
• Log P: 3.160828
• Molar Refractivity: 52.4407 cm^3
• Polarizability: 19.423618 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%