2-(prop-2-en-1-yl)propanedioic acid

• ChemBase ID: 158278
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C=CCC(C(=O)O)C(=O)O
• Canonical SMILES: C=CCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)
• InChIKey: ZDZVKPXKLLLOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)propanedioic acid
• IUPAC Traditional name: 2-allyl-malonic acid
• Synonyms: Allylmalonic acid; 烯丙基丙二酸

Database IDs

• CAS Number: 2583-25-7
• EC Number: 219-958-8
• MDL Number: MFCD00014347
• Beilstein Number: 1766382
• PubChem SID: 24845898; 162252414
• PubChem CID: 75748

CALCULATED PROPERTIES

• Acid pKa: 2.4979165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1204882
• LogD (pH = 7.4): -3.5114346
• Log P: 0.79701835
• Molar Refractivity: 32.8084 cm^3
• Polarizability: 12.716628 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C; 103-105°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 98+%
• Linear Formula: CH2=CHCH2CH(COOH)2