4-aminopent-3-en-2-one

• ChemBase ID: 77593
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: O=C(C)/C=C(/N)\C
• Canonical SMILES: C/C(=C\C(=O)C)/N
• InChI: InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3
• InChIKey: OSLAYKKXCYSJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopent-3-en-2-one; (3E)-4-aminopent-3-en-2-one
• IUPAC Traditional name: 4-amino-3-penten-2-one; (E)-4-aminopent-3-en-2-one
• Synonyms: Fluoral-P; Acetylacetonamine; 2-Acetyl-1-amino-1-methylethylene; 4-Aminopent-3-en-2-one 95+%; 4-Amino-3-penten-2-one; 4-氨基-3-戊烯-2-酮

Database IDs

• CAS Number: 1118-66-7
• EC Number: 000-000-0
• MDL Number: MFCD00043715
• Beilstein Number: 1209344
• PubChem SID: 162042465
• PubChem CID: 5367854

CALCULATED PROPERTIES

• Acid pKa: 19.720556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2926812
• LogD (pH = 7.4): -0.2926812
• Log P: -0.2926812
• Molar Refractivity: 30.2968 cm^3
• Polarizability: 10.906219 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-41°C
• Boiling Point: 209-213°C; 64°C/0.2mm

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under inert gas/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 96%

REFERENCES

• Reagent for fluorometric determination of aldehydes, via the formation of, e.g. with formaldehyde, 3,5-diacetyl-2,6-dihydro-2,6-lutidine: Anal. Chim. Acta, 119, 349 (1980).