(E)-N-[(4E)-4-(hydroxyimino)pentan-2-ylidene]hydroxylamine

• ChemBase ID: 295269
• Molecular Formular: C5H10N2O2
• Molecular Mass: 130.1451
• Monoisotopic Mass: 130.07422757
• SMILES: C/C(=N\O)/C/C(=N/O)/C
• Canonical SMILES: O/N=C(/C/C(=N/O)/C)\C
• InChI: InChI=1S/C5H10N2O2/c1-4(6-8)3-5(2)7-9/h8-9H,3H2,1-2H3/b6-4+,7-5+
• InChIKey: WBRYLZHYOFBTPD-YDFGWWAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4E)-4-(hydroxyimino)pentan-2-ylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4E)-4-(hydroxyimino)pentan-2-ylidene]hydroxylamine
• Synonyms: Acetylacetone dioxime; 2,4-Pentanedione dioxime; 2,4-戊烷二酮二肟

Database IDs

• CAS Number: 2157-56-4
• EC Number: 218-472-3
• MDL Number: MFCD00013932
• Beilstein Number: 4372703
• PubChem SID: 180680800
• PubChem CID: 9573501

CALCULATED PROPERTIES

• Acid pKa: 9.794885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3464702
• LogD (pH = 7.4): 0.34532854
• Log P: 0.34709334
• Molar Refractivity: 33.7334 cm^3
• Polarizability: 12.826304 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• 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+%