2-{[(2-ethyl-6-hydroxyhexyl)oxy]carbonyl}benzoic acid

• ChemBase ID: 174728
• Molecular Formular: C16H22O5
• Molecular Mass: 294.34288
• Monoisotopic Mass: 294.1467238
• SMILES: c1ccc(c(c1)C(=O)OCC(CCCCO)CC)C(=O)O
• Canonical SMILES: OCCCCC(COC(=O)c1ccccc1C(=O)O)CC
• InChI: InChI=1S/C16H22O5/c1-2-12(7-5-6-10-17)11-21-16(20)14-9-4-3-8-13(14)15(18)19/h3-4,8-9,12,17H,2,5-7,10-11H2,1H3,(H,18,19)
• InChIKey: ANOICBHTCMIFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-ethyl-6-hydroxyhexyl)oxy]carbonyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-ethyl-6-hydroxyhexyl)oxy]carbonyl}benzoic acid
• Synonyms: 1,2-Benzenedicarboxylic Acid Mono(2-ethyl-6-hydroxyhexyl) Ester; Mono(2-ethyl-6-hydroxyhexyl) Phthalate

Database IDs

• CAS Number: 82975-96-0
• PubChem SID: 164230638
• PubChem CID: 53652411

CALCULATED PROPERTIES

• Acid pKa: 3.0846794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83538526
• LogD (pH = 7.4): -0.24342935
• Log P: 3.2202048
• Molar Refractivity: 79.4164 cm^3
• Polarizability: 30.614264 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

DETAILS

Toronto Research Chemicals - M542460

Ethylhexyl metabolite in rats.

REFERENCES

• Lhuguenot, J. et al.: Toxicol. Ind. Health 4, 431 (1988)
• Short, R. et al.: Toxicol. Ind. Health 3, 185 (1987).