2-[(2-methylpropoxy)carbonyl](2H4)benzoic acid

• ChemBase ID: 174747
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1ccc(c(c1)C(=O)OCC(C)C)C(=O)O
• Canonical SMILES: CC(COC(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: RZJSUWQGFCHNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropoxy)carbonyl](^2H₄)benzoic acid
• IUPAC Traditional name: 2-[(2-methylpropoxy)carbonyl](^2H₄)benzoic acid
• Synonyms: 1,2-Benzene-3,4,5,6-d4-dicarboxylic Acid Mono(2-methylpropyl) Ester; Monoisobutyl Phthalate-d4

Database IDs

• CAS Number: 1219802-26-2
• PubChem SID: 164230657
• PubChem CID: 71750803

CALCULATED PROPERTIES

• Acid pKa: 3.084679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49379203
• LogD (pH = 7.4): -0.58502495
• Log P: 2.878609
• Molar Refractivity: 59.0837 cm^3
• Polarizability: 22.650711 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M547702

An isotope labelled derivative of Monoisobutyl Phthalate (M547700), a phthalate metabolite.

REFERENCES

• Sathyanarayana, S., et al.: Environ. Res., 108, 413 (2008)
• Engel, S., et al.: NeuroToxicol., 30, 522 (2008)
• Seckin, E., et al.: Toxicol. Lett., 188, 33 (2008)