1-(hydroxyimino)propan-2-one

• ChemBase ID: 151955
• Molecular Formular: C3H5NO2
• Molecular Mass: 87.0773
• Monoisotopic Mass: 87.03202841
• SMILES: CC(=O)/C=N/O
• Canonical SMILES: CC(=O)/C=N/O
• InChI: InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3
• InChIKey: OVGLVOLWBBGQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxyimino)propan-2-one; (1E)-1-(hydroxyimino)propan-2-one
• IUPAC Traditional name: hydroxyiminoacetone
• Synonyms: Isonitrosoacetone; anti-Pyruvic aldehyde 1-oxime; (Z)-2-Oxopropanal oxime; 异亚硝丙酮; 丙酮醛-1-肟

Database IDs

• CAS Number: 31915-82-9
• MDL Number: MFCD00002123; MFCD21605507
• PubChem SID: 162246101; 24855760
• PubChem CID: 6399095

CALCULATED PROPERTIES

• Acid pKa: 6.198648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12653902
• LogD (pH = 7.4): -0.99433994
• Log P: 0.20543027
• Molar Refractivity: 20.8728 cm^3
• Polarizability: 7.8280125 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3COCH=NOH

DETAILS

Sigma Aldrich - 260568

Packaging
5, 25 g in glass bottle