4-(hexyloxy)-3-methoxybenzoic acid

• ChemBase ID: 230689
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C(=O)(c1cc(c(cc1)OCCCCCC)OC)O
• Canonical SMILES: CCCCCCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C14H20O4/c1-3-4-5-6-9-18-12-8-7-11(14(15)16)10-13(12)17-2/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: UYWPGJLNWLTLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(hexyloxy)-3-methoxybenzoic acid
• Synonyms: 4-Hexyloxy-3-methoxy-benzoic acid

Database IDs

• CAS Number: 79294-58-9
• MDL Number: MFCD03658028
• PubChem SID: 164286599
• PubChem CID: 2339326

CALCULATED PROPERTIES

• Acid pKa: 4.1386743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1516352
• LogD (pH = 7.4): 0.4542918
• Log P: 3.5285225
• Molar Refractivity: 69.3162 cm^3
• Polarizability: 26.906057 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 4.31

Product Information

• Purity: 95%