2-[(4-hydroxybutoxy)carbonyl](2H4)benzoic acid

• ChemBase ID: 161213
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1ccc(c(c1)C(=O)OCCCCO)C(=O)O
• Canonical SMILES: OCCCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H14O5/c13-7-3-4-8-17-12(16)10-6-2-1-5-9(10)11(14)15/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
• InChIKey: FRGVYBUJIQMSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxybutoxy)carbonyl](^2H₄)benzoic acid
• IUPAC Traditional name: 2-[(4-hydroxybutoxy)carbonyl](^2H₄)benzoic acid
• Synonyms: 1,2-Benzene-3,4,5,6-d4-dicarboxylic Acid Mono(4-hydroxybutyl) Ester; 1,2-Benzenedicarboxylic Acid-d4 1-(4-Hydroxybutyl) Ester

Database IDs

• PubChem SID: 162255348
• PubChem CID: 71313674

CALCULATED PROPERTIES

• Acid pKa: 3.084727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8632462
• LogD (pH = 7.4): -1.942101
• Log P: 1.5215261
• Molar Refractivity: 61.1418 cm^3
• Polarizability: 23.313723 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B185452

An isotope labelled derivative of 1,2-Benzenedicarboxylic Acid 1-(4-Hydroxybutyl) Ester, a phthalate ester derivative.

REFERENCES

• Williams, D., et al.: J. Agric. Food Chem., 23, 854 (1975)
• Tanaka, A., et al.: Toxicol., 9, 109 (1975)