2-(butoxycarbonyl)(2H4)benzoic acid

• ChemBase ID: 174705
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1ccc(c(c1)C(=O)OCCCC)C(=O)O
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
• InChIKey: YZBOVSFWWNVKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butoxycarbonyl)(^2H₄)benzoic acid
• IUPAC Traditional name: 2-(butoxycarbonyl)(^2H₄)benzoic acid
• Synonyms: 1,2-(Benzene-d4)dicarboxylic Acid 1-Butyl Ester; Phthalic Acid-d4 Butyl Ester; Butyl Hydrogen Phthalate-d4; Mono-n-butyl Phthalate-d4; MnBP-d4; NSC 8479-d4; Monobutyl Phthalate-d4

Database IDs

• CAS Number: 478954-81-3
• PubChem SID: 164230615
• PubChem CID: 71750779

CALCULATED PROPERTIES

• Acid pKa: 3.0847273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5734326
• LogD (pH = 7.4): -0.5054223
• Log P: 2.9582047
• Molar Refractivity: 59.2131 cm^3
• Polarizability: 22.650713 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 72-74°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M525102

Labelled Di-n-butylphthalate (DBP) metabolite.

REFERENCES

• Shen, O., et al.: Toxicol. Lett., 191, 9 (2009)
• Aylward, L., et al.: Reg. Toxicol. Pharmacol., 55, 259 (2009)
• Beydon, D., et al.: Toxicol. in Vitro, 24, 71 (2009)