4-(undecyloxy)benzoic acid

• ChemBase ID: 150861
• Molecular Formular: C18H28O3
• Molecular Mass: 292.41312
• Monoisotopic Mass: 292.20384476
• SMILES: CCCCCCCCCCCOc1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)
• InChIKey: NEJZHJHZOUISSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(undecyloxy)benzoic acid
• IUPAC Traditional name: 4-(undecyloxy)benzoic acid
• Synonyms: 4-(Undecyloxy)benzoic acid; 4-(n-Undecyloxy)benzoic acid; 4-正十一烷氧基苯甲酸; 4-(正十一烷氧基)苯甲酸

Database IDs

• CAS Number: 15872-44-3
• MDL Number: MFCD00043772
• PubChem SID: 24862364; 162245021
• PubChem CID: 519187

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.742746
• LogD (pH = 7.4): 2.9924092
• Log P: 5.909037
• Molar Refractivity: 85.858 cm^3
• Polarizability: 33.583813 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94-138 °C(lit.)
• Boiling Point: 96-137°C
• Transition Temperature: nematic phase to isotropic phase 121-138 °C; smectic phase to nematic phase 94-121 °C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)10OC6H4CO2H

DETAILS

Sigma Aldrich - 363820

Packaging
5, 25 g in glass bottle