4-(hexyloxy)benzoic acid

• ChemBase ID: 180517
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(c1ccc(cc1)OCCCCCC)O
• Canonical SMILES: CCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
• InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)benzoic acid
• IUPAC Traditional name: 4-(hexyloxy)benzoic acid
• Synonyms: 4-n-Hexyloxybenzoic acid; 4-Hexyloxybenzoic acid; 4-(Hexyloxy)benzoic acid; 4-正己氧基苯甲酸

Database IDs

• CAS Number: 1142-39-8
• EC Number: 214-534-9
• MDL Number: MFCD00013991
• Beilstein Number: 2210618
• PubChem SID: 164236427
• PubChem CID: 70834

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5199027
• LogD (pH = 7.4): 0.769566
• Log P: 3.6861937
• Molar Refractivity: 62.853 cm^3
• Polarizability: 24.375252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104°C(N)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%