N-(3,3-dimethylbutan-2-ylidene)hydroxylamine

• ChemBase ID: 79930
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N(=C(\C(C)(C)C)/C)/O
• Canonical SMILES: O/N=C(/C(C)(C)C)\C
• InChI: InChI=1S/C6H13NO/c1-5(7-8)6(2,3)4/h8H,1-4H3
• InChIKey: UNSDDJQNHCSVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-dimethylbutan-2-ylidene)hydroxylamine; (E)-N-(3,3-dimethylbutan-2-ylidene)hydroxylamine
• IUPAC Traditional name: N-(3,3-dimethylbutan-2-ylidene)hydroxylamine; (E)-N-(3,3-dimethylbutan-2-ylidene)hydroxylamine
• Synonyms: 3,3-dimethylbutan-2-one oxime; 3,3-Dimethyl-2-butanone oxime; Pinacolone oxime; 氧化频哪酮; 3,3-二甲基-2-丁酮肟; 频哪酮肟

Database IDs

• CAS Number: 2475-93-6
• MDL Number: MFCD00019956
• Beilstein Number: 1700629
• PubChem SID: 162044693; 24868036
• PubChem CID: 9561079

CALCULATED PROPERTIES

• Acid pKa: 11.294665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9133825
• LogD (pH = 7.4): 1.9152133
• Log P: 1.9152961
• Molar Refractivity: 33.7189 cm^3
• Polarizability: 13.198689 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-76°C; 76-78 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC(=NOH)CH3

DETAILS

Sigma Aldrich - 442887

Packaging
1 g in glass bottle