2-[(octyloxy)carbonyl]benzoic acid

• ChemBase ID: 174446
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: c1ccc(c(c1)C(=O)OCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)
• InChIKey: PKIYFBICNICNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(octyloxy)carbonyl]benzoic acid
• IUPAC Traditional name: 2-[(octyloxy)carbonyl]benzoic acid
• Synonyms: 1,2-Benzenedicarboxylic Acid 1-Octyl Ester; Phthalic Acid Monooctyl Ester; Hydrogen Octyl Phthalate; Mono-n-octyl Phthalate; NSC 4639; Octyl Hydrogen Phthalate; MOP; Monooctyl Phthalate

Database IDs

• CAS Number: 5393-19-1
• PubChem SID: 164230356
• PubChem CID: 79362

CALCULATED PROPERTIES

• Acid pKa: 3.0847273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3517072
• LogD (pH = 7.4): 1.2728523
• Log P: 4.7364793
• Molar Refractivity: 77.6171 cm^3
• Polarizability: 29.970396 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M566650

Phthalate metabolite.

REFERENCES

• Ye, X., et al.: Environ. Res., 108, 260 (2008)
• Blair, J., et al.: Environ. Sci. Technol., 43, 6262 (2008)
• Clewell, R., et al.: Toxicol. n Vitro, 24, 327 (2008)