3-ethoxypropanoic acid

• ChemBase ID: 267978
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(=O)(CCOCC)O
• Canonical SMILES: CCOCCC(=O)O
• InChI: InChI=1S/C5H10O3/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: JRXXEXVXTFEBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxypropanoic acid
• IUPAC Traditional name: propionic acid, ethoxy-
• Synonyms: 3-ethoxypropanoic acid

Database IDs

• MDL Number: MFCD00058997
• PubChem SID: 164323888
• PubChem CID: 61351

CALCULATED PROPERTIES

• Acid pKa: 4.562307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7876707
• LogD (pH = 7.4): -2.5615816
• Log P: 0.19635344
• Molar Refractivity: 28.5451 cm^3
• Polarizability: 11.2225 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.204

Product Information

• Purity: 95%