ethyl 3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 91924
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O(C(=O)CCc1ccc(cc1)O)CC
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C11H14O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7,12H,2,5,8H2,1H3
• InChIKey: UFMFPPAZUJDUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxyphenyl)propanoate
• Synonyms: Ethyl 3-(4-hydroxyphenyl)propanoate 95%; ethyl 3-(4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 23795-02-0
• MDL Number: MFCD00020209
• PubChem SID: 162078622
• PubChem CID: 2736435

CALCULATED PROPERTIES

• Acid pKa: 9.505236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2546568
• LogD (pH = 7.4): 2.2513242
• Log P: 2.2546995
• Molar Refractivity: 53.4652 cm^3
• Polarizability: 20.90469 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%