2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde

• ChemBase ID: 101670
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1(cc(c(c(c1)OC)OC)OC)C(=O)C=O
• Canonical SMILES: O=CC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C11H12O5/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-6H,1-3H3
• InChIKey: OWONHIWZFXFPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde
• IUPAC Traditional name: 2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde
• Synonyms: 3,4,5-Trimethoxyphenylglyoxal hydrate

Database IDs

• CAS Number: 150114-69-5
• MDL Number: MFCD13151985
• PubChem SID: 162086820
• PubChem CID: 285542

CALCULATED PROPERTIES

• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.235706
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1475502
• LogD (pH = 7.4): 1.1475501
• Log P: 1.1475502
• Molar Refractivity: 56.7067 cm^3
• Polarizability: 21.75976 Å^3

PROPERTIES

Product Information

• Purity: 97%