3-(3-methoxypropoxy)benzoic acid

• ChemBase ID: 279270
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1cc(OCCCOC)ccc1)O
• Canonical SMILES: COCCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-14-6-3-7-15-10-5-2-4-9(8-10)11(12)13/h2,4-5,8H,3,6-7H2,1H3,(H,12,13)
• InChIKey: FOKGDEBXXPPCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropoxy)benzoic acid
• IUPAC Traditional name: 3-(3-methoxypropoxy)benzoic acid
• Synonyms: 3-(3-methoxypropoxy)benzoic acid

Database IDs

• MDL Number: MFCD12798477
• PubChem SID: 164335180
• PubChem CID: 17606909

CALCULATED PROPERTIES

• Acid pKa: 3.8385427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17883745
• LogD (pH = 7.4): -1.7581154
• Log P: 1.4861417
• Molar Refractivity: 55.6863 cm^3
• Polarizability: 21.416634 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%