(E)-N-(2-methylpropylidene)hydroxylamine

• ChemBase ID: 64243
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: N(=C\C(C)C)/O
• Canonical SMILES: CC(/C=N/O)C
• InChI: InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+
• InChIKey: SYJPAKDNFZLSMV-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(2-methylpropylidene)hydroxylamine
• IUPAC Traditional name: (E)-isobutyraldoxime
• Synonyms: Isobutyraldehyde oxime

Database IDs

• CAS Number: 151-00-8
• MDL Number: MFCD00013940
• PubChem SID: 162029982
• PubChem CID: 5324282

CALCULATED PROPERTIES

• Acid pKa: 11.190831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8675908
• LogD (pH = 7.4): 0.87092483
• Log P: 0.8710399
• Molar Refractivity: 24.7414 cm^3
• Polarizability: 9.519445 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%