1-(3-tert-butyl-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 33658
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: c1(cc(C(=O)C)ccc1OC)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1C(C)(C)C)C(=O)C
• InChI: InChI=1S/C13H18O2/c1-9(14)10-6-7-12(15-5)11(8-10)13(2,3)4/h6-8H,1-5H3
• InChIKey: FKTGMOQEGIONRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-tert-butyl-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-tert-butyl-4-methoxyphenyl)ethanone
• Synonyms: 1-(3-tert-Butyl-4-methoxyphenyl)ethanone

Database IDs

• MDL Number: MFCD09261423
• PubChem SID: 160996965
• PubChem CID: 10822167

CALCULATED PROPERTIES

• Acid pKa: 16.290699
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9182785
• LogD (pH = 7.4): 2.9182785
• Log P: 2.9182785
• Molar Refractivity: 61.5899 cm^3
• Polarizability: 23.870459 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false