4-aminopent-3-en-2-one

• ChemBase ID: 110940
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C/C(=C/C(=O)C)/N
• 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; (3Z)-4-aminopent-3-en-2-one
• IUPAC Traditional name: 4-amino-3-penten-2-one; (Z)-4-aminopent-3-en-2-one
• Synonyms: Acetylacetonamine; 4-AMINO-3-PENTEN-2-ONE; 4-Amino-3-penten-2-one; 4-aminopent-3-en-2-one; 乙酰丙酮胺; 4-氨基-3-戊烯-2-酮

Database IDs

• CAS Number: 1118-66-7
• MDL Number: MFCD00043715
• Beilstein Number: 1209344
• PubChem SID: 162097055
• PubChem CID: 5355751

CALCULATED PROPERTIES

• Acid pKa: 19.362047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5209024
• LogD (pH = 7.4): -0.29644686
• 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: 43 - 45°C
• Hydrophobicity(logP): -0.403

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥96.5% (GC); 95%; 97%
• Empirical Formula (Hill Notation): C5H9NO

DETAILS

MP Biomedicals - 05217105

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 691003

Packaging
5 g in glass bottle