(E)-N-butylidenehydroxylamine

• ChemBase ID: 295201
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: CCC/C=N/O
• Canonical SMILES: CCC/C=N/O
• InChI: InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3/b5-4+
• InChIKey: KGGVGTQEGGOZRN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-butylidenehydroxylamine
• IUPAC Traditional name: butanal, oxime
• Synonyms: Butanal oxime; Butyraldehyde oxime; Butyraldoxime; 丁醛肟

Database IDs

• CAS Number: 110-69-0
• EC Number: 203-792-8
• MDL Number: MFCD00013943
• Beilstein Number: 1698799
• PubChem SID: 180680732
• PubChem CID: 5324278

CALCULATED PROPERTIES

• Acid pKa: 11.34381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76890785
• LogD (pH = 7.4): 0.77252495
• Log P: 0.77262235
• Molar Refractivity: 24.7679 cm^3
• Polarizability: 9.519445 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29°C
• Boiling Point: 150-152°C
• Flash Point: 58°C(136°F)
• Density: 0.910
• Refractive Index: 1.4370

Safety Information

• RTECS: ES3500000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2840
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 22-24-36
• Safety Statements: 23-36-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H311-H302-H319-H226
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%