(2E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 88106
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: O=C(c1ccc(cc1)OCC)/C=C/C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)/C=C/C(=O)O
• InChI: InChI=1S/C12H12O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: WKIKNOMECIZQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid; 4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid; 4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
• Synonyms: trans-3-(4-Ethoxybenzoyl)acrylic acid; 3-(4-Ethoxybenzoyl)acrylic acid 98%; 反式-3-(4-乙氧基苯甲酰基)丙烯酸

Database IDs

• CAS Number: 29582-31-8
• MDL Number: MFCD00075337
• PubChem SID: 162075145
• PubChem CID: 5702659

CALCULATED PROPERTIES

• Acid pKa: 2.9796913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56858796
• LogD (pH = 7.4): -1.564492
• Log P: 1.9124614
• Molar Refractivity: 59.6359 cm^3
• Polarizability: 22.397577 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H12O4