4-hexylbenzoic acid

• ChemBase ID: 79452
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=C(c1ccc(cc1)CCCCCC)O
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
• InChIKey: CPEPWESLFZVUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexylbenzoic acid
• IUPAC Traditional name: benzoic acid, 4-hexyl-
• Synonyms: 4-hexylbenzoic acid; 4-n-Hexylbenzoic acid; 4-Hexylbenzoic acid; 4-正己基苯甲酸

Database IDs

• CAS Number: 21643-38-9
• EC Number: 244-490-6
• MDL Number: MFCD00013997
• Beilstein Number: 2046454
• PubChem SID: 162044215; 24862067
• PubChem CID: 30725

CALCULATED PROPERTIES

• Acid pKa: 4.244013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0899706
• LogD (pH = 7.4): 1.3640615
• Log P: 4.3670936
• Molar Refractivity: 61.3604 cm^3
• Polarizability: 23.622456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid crystal
• Melting Point: (C-N) 97-99°C

Safety Information

• RTECS: DH1485000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3(CH2)5C6H4CO2H

DETAILS

Sigma Aldrich - 359319

Packaging
1 g in glass bottle