1-(5-tert-butyl-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 89868
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(c1cc(ccc1O)C(C)(C)C)C
• Canonical SMILES: CC(=O)c1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C12H16O2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-7,14H,1-4H3
• InChIKey: XOCANIQKLIKENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-tert-butyl-2-hydroxyphenyl)ethanone
• Synonyms: 1-[5-(tert-Butyl)-2-hydroxyphenyl]ethan-1-one; 2-Acetyl-4-(tert-butyl)phenol; 5'-(tert-Butyl)-2'-hydroxyacetophenone

Database IDs

• CAS Number: 57373-81-6
• PubChem SID: 162076723
• PubChem CID: 263092

CALCULATED PROPERTIES

• Acid pKa: 10.386767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4223788
• LogD (pH = 7.4): 3.4219398
• Log P: 3.4223843
• Molar Refractivity: 57.1076 cm^3
• Polarizability: 21.954718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon