1,2-Benzenedicarboxylic Acid-d4 1-(4-Hydroxybutyl) Ester

• CAT Number: R053985
• CAS Number: 1346600-32-5
• Molecular Formula: C12H14O5
• Molecular Weight: 242.263
• Purity: ≥95%
• Synonyms: 1,2-Benzene-3,4,5,6-d4-dicarboxylic Acid Mono(4-hydroxybutyl) Ester
• Storage: 3 years -20C powder
• IUPAC Name: 2,3,4,5-tetradeuterio-6-(4-hydroxybutoxycarbonyl)benzoic acid
• InChI: InChI=1S/C12H14O5/c13-7-3-4-8-17-12(16)10-6-2-1-5-9(10)11(14)15/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)/i1D,2D,5D,6D
• InChIKey: FRGVYBUJIQMSOZ-NMRLXUNGSA-N
• SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCCO)[2H])[2H]

1,2-Benzenedicarboxylic Acid-d4 1-(4-Hydroxybutyl) Ester is a deuterium-labeled phthalate ester, commonly used in chemical and environmental research. The deuterium atoms enhance its traceability in studies involving mass spectrometry and NMR spectroscopy, facilitating detailed analysis of its metabolic fate and environmental impact. This compound is essential for investigating the behavior and toxicity of phthalates, which are widely used as plasticizers in industrial applications. Its labeled form aids in elucidating the pathways of degradation and interaction within biological systems, contributing to the development of safer materials and the assessment of potential health risks.