1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 79473
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
• Canonical SMILES: CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3
• InChIKey: WGJPGMJLARWHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone
• Synonyms: 1-[3,5-Bis(tert-butyl)-4-hydroxyphenyl]ethan-1-one; 4-Acetyl-2,6-bis(tert-butyl)phenol; 3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone; 1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one; 1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone; 3',5'-Di-tert-butyl-4'-hydroxyacetophenone; 3',5'-二叔丁基-4-羟基苯乙酮

Database IDs

• CAS Number: 14035-33-7
• MDL Number: MFCD00017520
• PubChem SID: 162044236
• PubChem CID: 616296

CALCULATED PROPERTIES

• Acid pKa: 9.058288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3173213
• LogD (pH = 7.4): 4.3080645
• Log P: 4.3174405
• Molar Refractivity: 75.7735 cm^3
• Polarizability: 29.250805 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-147°C; 146-147°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%