3-ethoxy-4-propoxybenzoic acid

• ChemBase ID: 37206
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1cc(cc(c1OCCC)OCC)C(=O)O
• Canonical SMILES: CCCOc1ccc(cc1OCC)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: LYELHFOIWWRZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-propoxybenzoic acid
• IUPAC Traditional name: 3-ethoxy-4-propoxybenzoic acid
• Synonyms: 3-Ethoxy-4-propoxy-benzoic acid; 3-Ethoxy-4-propoxybenzoic acid

Database IDs

• MDL Number: MFCD04608636
• PubChem SID: 161000513
• PubChem CID: 2219297

CALCULATED PROPERTIES

• Acid pKa: 4.1379337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1740329
• LogD (pH = 7.4): -0.52308655
• Log P: 2.5516245
• Molar Refractivity: 60.2618 cm^3
• Polarizability: 23.234947 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%