3-Hydroxy-2,2,4-trimethylpentyl Ester Benzyl Phthalate-d4

• CAT Number: R019263
• CAS Number: NA
• Molecular Formula: C₂₇H₃₀D₄O₆
• Molecular Weight: 458.58
• Purity: ≥95%
• Synonyms: 1,2-Benzenedicarboxylic Acid 2,2-Dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl Ester-d4; Benzyl 3-Hydroxy-1-isopropyl-2,2-dimethylpropyl Ester Isobutyrate Phthalic Acid-d4; Isobutyric Acid 3-Hydroxy-2,2,4-trimethylpentyl Est
• Storage: Store at +4C
• IUPAC Name: 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• InChI: InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3/i10D,11D,14D,15D
• InChIKey: HPZSSCRWFLKGOG-UNYFPYRUSA-N
• SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCC2=CC=CC=C2)C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C)[2H])[2H]

3-Hydroxy-2,2,4-trimethylpentyl ester benzyl phthalate-d4 is a deuterated derivative of benzyl phthalate, where four hydrogen atoms are replaced by deuterium. This compound is used in analytical chemistry, particularly for studying ester hydrolysis and phthalate metabolism. The deuterium labeling enhances the sensitivity and accuracy of NMR spectroscopy and mass spectrometry. Benzyl phthalate is a plasticizer used in various industrial applications, and its deuterated form helps researchers trace its metabolic pathways, interactions, and environmental fate, providing insights into its behavior and potential effects in biological and chemical systems.