(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate

• ChemBase ID: 58376
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1(c(c(c(c(c1C)COC(=O)C)C)C)C=O)C
• Canonical SMILES: O=Cc1c(C)c(C)c(c(c1C)C)COC(=O)C
• InChI: InChI=1S/C14H18O3/c1-8-10(3)14(7-17-12(5)16)11(4)9(2)13(8)6-15/h6H,7H2,1-5H3
• InChIKey: JJBGQNLMONPING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate
• IUPAC Traditional name: (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate
• Synonyms: 4-Formyl-2,3,5,6-tetramethylbenzyl acetate

Database IDs

• MDL Number: MFCD15146484
• PubChem SID: 162063139
• PubChem CID: 45033002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4132094
• LogD (pH = 7.4): 3.4132094
• Log P: 3.4132094
• Molar Refractivity: 68.7742 cm^3
• Polarizability: 25.563723 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false