3-methoxy-4-propoxybenzoic acid

• ChemBase ID: 37199
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1cc(cc(c1OCCC)OC)C(=O)O
• Canonical SMILES: CCCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h4-5,7H,3,6H2,1-2H3,(H,12,13)
• InChIKey: PYAZCFCEURLPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-propoxybenzoic acid
• IUPAC Traditional name: 3-methoxy-4-propoxybenzoic acid
• Synonyms: 3-Methoxy-4-propoxybenzoic acid; 3-Methoxy-4-propoxy-benzoic acid

Database IDs

• CAS Number: 3535-32-8
• MDL Number: MFCD03658025
• PubChem SID: 161000506
• PubChem CID: 2339319

CALCULATED PROPERTIES

• Acid pKa: 4.138688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81794256
• LogD (pH = 7.4): -0.87940514
• Log P: 2.1948166
• Molar Refractivity: 55.5132 cm^3
• Polarizability: 21.402094 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.723

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%