(2E)-3-(4-propoxyphenyl)prop-2-enoic acid

• ChemBase ID: 44196
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCCC)O
• Canonical SMILES: CCCOc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C12H14O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)/b8-5+
• InChIKey: WTYNDSOJMSGRQV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-propoxyphenyl)prop-2-enoic acid; 3-(4-propoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-propoxyphenyl)prop-2-enoic acid; 3-(4-propoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(4-Propoxyphenyl)acrylic acid; (2E)-3-(4-propoxyphenyl)prop-2-enoic acid; 3-(4-Propoxyphenyl)acrylic acid; 3-(4-Propoxyphenyl)prop-2-enoic acid; 4-Propoxycinnamic acid

Database IDs

• CAS Number: 69033-81-4
• MDL Number: MFCD00995149
• PubChem SID: 162048959
• PubChem CID: 5948800

CALCULATED PROPERTIES

• Acid pKa: 3.9561806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3061503
• LogD (pH = 7.4): -0.32591653
• Log P: 2.8577454
• Molar Refractivity: 58.7957 cm^3
• Polarizability: 22.39147 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.216

Safety Information

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

Product Information

• Purity: >95%; 95%