3-acetyl-2,4,6-trimethylbenzaldehyde

• ChemBase ID: 310572
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(c(c(cc(c1C=O)C)C)C(=O)C)C
• Canonical SMILES: O=Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C12H14O2/c1-7-5-8(2)12(10(4)14)9(3)11(7)6-13/h5-6H,1-4H3
• InChIKey: OHFVIORELMJQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2,4,6-trimethylbenzaldehyde
• IUPAC Traditional name: 3-acetyl-2,4,6-trimethylbenzaldehyde
• Synonyms: 3-acetyl-2,4,6-trimethylbenzaldehyde

Database IDs

• CAS Number: 88339-43-9
• MDL Number: MFCD00194531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.78366
• LogD (pH = 7.4): 2.78366
• Log P: 2.78366
• Molar Refractivity: 58.1684 cm^3
• Polarizability: 21.24986 Å^3
• Polar Surface Area: 34.14 Å^2