(2E)-3-ethoxyprop-2-enoic acid

• ChemBase ID: 70735
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=O)(/C=C/OCC)O
• Canonical SMILES: CCO/C=C/C(=O)O
• InChI: InChI=1S/C5H8O3/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
• InChIKey: SYMAGJYJMLUEQE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-ethoxyprop-2-enoic acid; 3-ethoxyprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-ethoxyprop-2-enoic acid; 3-ethoxyprop-2-enoic acid
• Synonyms: 3-Ethoxyacrylic acid

Database IDs

• CAS Number: 6192-01-4
• MDL Number: MFCD01566841
• PubChem SID: 162036448
• PubChem CID: 5709609

CALCULATED PROPERTIES

• Acid pKa: 4.9253135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26455915
• LogD (pH = 7.4): -2.0272813
• Log P: 0.41217017
• Molar Refractivity: 28.7689 cm^3
• Polarizability: 10.970426 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C
• Boiling Point: 87°C/5mm

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%