4-oxopent-2-enoic acid

• ChemBase ID: 79568
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: O=C(/C=C/C(=O)C)O
• Canonical SMILES: CC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: XGTKSWVCNVUVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxopent-2-enoic acid; (2E)-4-oxopent-2-enoic acid
• IUPAC Traditional name: 4-oxo-2-pentenoic acid
• Synonyms: 4-oxopent-2-enoic acid; 4-Ketopent-2-enoic acid; 4-Oxopent-2-enoic acid; 3-Acetylacrylic acid; 3-乙酰基丙烯酸

Database IDs

• CAS Number: 4743-82-2
• EC Number: 225-256-2
• MDL Number: MFCD00014016
• Beilstein Number: 1745249
• PubChem SID: 162044331
• PubChem CID: 5363652

CALCULATED PROPERTIES

• Acid pKa: 3.6266563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5809252
• LogD (pH = 7.4): -3.0448396
• Log P: 0.2887112
• Molar Refractivity: 28.1581 cm^3
• Polarizability: 10.370052 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°C

Safety Information

• RTECS: SB3360000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; TECH