(3-formyl-2,4,6-trimethylphenyl)methyl acetate

• ChemBase ID: 312030
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1(c(c(cc(c1C=O)C)C)COC(=O)C)C
• Canonical SMILES: O=Cc1c(C)cc(c(c1C)COC(=O)C)C
• InChI: InChI=1S/C13H16O3/c1-8-5-9(2)13(7-16-11(4)15)10(3)12(8)6-14/h5-6H,7H2,1-4H3
• InChIKey: AVAXHSXXDPQPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-2,4,6-trimethylphenyl)methyl acetate
• IUPAC Traditional name: (3-formyl-2,4,6-trimethylphenyl)methyl acetate
• Synonyms: 3-formyl-2,4,6-trimethylbenzyl acetate

Database IDs

• CAS Number: 137380-48-4
• MDL Number: MFCD03756654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.899788
• LogD (pH = 7.4): 2.899788
• Log P: 2.899788
• Molar Refractivity: 63.733 cm^3
• Polarizability: 23.80151 Å^3
• Polar Surface Area: 43.37 Å^2