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

• ChemBase ID: 174750
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1ccc(c(c1)C(=O)OCCCCC)C(=O)O
• Canonical SMILES: CCCCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
• InChIKey: FPGPRAKRYDSZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pentyloxy)carbonyl](^2H₄)benzoic acid
• IUPAC Traditional name: 2-[(pentyloxy)carbonyl](^2H₄)benzoic acid
• Synonyms: 1,2-(Benzene-d4)dicarboxylic Acid 1-Pentyl Ester; 1,2-(Benzene-d4)dicarboxylic Acid Monopentyl Ester; Phthalic Acid-d4 Monopentyl Ester; Phthalic Acid-d4 Pentyl Ester; Mono-n-pentyl Phthalate-d4; Monoamyl Phthalate-d4; MPP-d4; Monopentyl Phthalate-d4

Database IDs

• PubChem SID: 164230660
• PubChem CID: 71750805

CALCULATED PROPERTIES

• Acid pKa: 3.0847273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0180013
• LogD (pH = 7.4): -0.06085366
• Log P: 3.4027734
• Molar Refractivity: 63.8141 cm^3
• Polarizability: 24.484303 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M566742

A labelled metabolite of Di-n-pentyl phthalate (DPP), used mainly as a plasticizer in nitrocellulose.

REFERENCES

• Schmid, P., et al.: Xenobiotica, 1985, 15, 251 (1985)
• Nativelle, C., et al.: Food Chem. Toxicol., 37, 905 (1985)
• Howdeshell, K., et al.: Toxicol. Sci., 105, 153 (1985)