(3E)-3-(hydroxyimino)-2-methylbutan-2-ol

• ChemBase ID: 302199
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C/C(=N\O)/C(C)(C)O
• Canonical SMILES: O/N=C(/C(O)(C)C)\C
• InChI: InChI=1S/C5H11NO2/c1-4(6-8)5(2,3)7/h7-8H,1-3H3/b6-4+
• InChIKey: QKLLBCGVADVPKD-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-2-methylbutan-2-ol
• IUPAC Traditional name: (3E)-3-(hydroxyimino)-2-methylbutan-2-ol
• Synonyms: 3-Hydroxy-3-methyl-2-butanone oxime; 3-羟基-3-甲基-2-丁酮 肟

Database IDs

• CAS Number: 7431-25-6
• MDL Number: MFCD00059656
• Beilstein Number: 1747660

CALCULATED PROPERTIES

• Acid pKa: 8.635756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29955834
• LogD (pH = 7.4): 0.27553877
• Log P: 0.30004168
• Molar Refractivity: 30.9259 cm^3
• Polarizability: 12.006225 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%