2-{[(3,5,5-trimethylhexyl)oxy]carbonyl}benzoic acid

• ChemBase ID: 174780
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: c1ccc(c(c1)C(=O)OCCC(C)CC(C)(C)C)C(=O)O
• Canonical SMILES: CC(CC(C)(C)C)CCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H24O4/c1-12(11-17(2,3)4)9-10-21-16(20)14-8-6-5-7-13(14)15(18)19/h5-8,12H,9-11H2,1-4H3,(H,18,19)
• InChIKey: RJFYLVAMNLWRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5,5-trimethylhexyl)oxy]carbonyl}benzoic acid
• IUPAC Traditional name: 2-{[(3,5,5-trimethylhexyl)oxy]carbonyl}benzoic acid
• Synonyms: 1,2-Benzenedicarboxylic Acid Mono(3,5,5-trimethylhexyl) Ester; 1,2-Benzenedicarboxylic Acid 1-(3,5,5-Trimethylhexyl) Ester; MNP; rac Mono(3,5,5-trimethylhexyl) Phthalate

Database IDs

• CAS Number: 297182-83-3
• PubChem SID: 164230690
• PubChem CID: 68637843

CALCULATED PROPERTIES

• Acid pKa: 3.0847256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.336654
• LogD (pH = 7.4): 1.2578001
• Log P: 4.7214274
• Molar Refractivity: 81.9874 cm^3
• Polarizability: 31.80891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Waxy Solid
• Melting Point: 43-45°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M567200

Phthalate metabolite.

REFERENCES

• Larsen, S., et al.: Toxicol., 169, 37 (2001)
• Silva, M., et al.: J. Anal. Toxicol., 29, 819 (2001)
• Silva, M., et al.: Arch. Toxicol., 79, 647 (2001)