2,6-di-tert-butyl-4-(hydroxyimino)cyclohexa-2,5-dien-1-one

• ChemBase ID: 302168
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: CC(C)(C)C1=C/C(=N\O)/C=C(C1=O)C(C)(C)C
• Canonical SMILES: O/N=C/1\C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,17H,1-6H3
• InChIKey: FXYZTGVHLFVVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-(hydroxyimino)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 2,6-di-tert-butyl-4-(hydroxyimino)cyclohexa-2,5-dien-1-one
• Synonyms: 2,6-Di-tert-butyl-p-benzoquinone-4-oxime; 2,6-二-叔-丁基-邻-苯醌-4-肟

Database IDs

• CAS Number: 15052-28-5
• EC Number: 000-000-0
• MDL Number: MFCD00135757
• Beilstein Number: 1966406

CALCULATED PROPERTIES

• Acid pKa: 8.626735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8876414
• LogD (pH = 7.4): 3.8630419
• Log P: 3.8879642
• Molar Refractivity: 70.8141 cm^3
• Polarizability: 26.79486 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• 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: 98+%