Description

4,4-Dimethyl-2-oxopentanoic acid (CAS No. 34906-87-1) is a high-purity organic compound with the molecular formula C₇H₁₂O₃. This keto acid features a 4,4-dimethyl substitution on the pentanoic acid backbone, with a reactive oxo group at the 2-position, making it a valuable intermediate in synthetic organic chemistry and biochemical research. Its well-defined structure ensures consistency in reactions, particularly in the synthesis of complex molecules, pharmaceuticals, and specialty chemicals. Available in various quantities, this compound is rigorously tested for purity (typically ≥95% by GC or HPLC) and is supplied with comprehensive analytical data, including ¹H NMR and FTIR spectra. Ideal for researchers requiring precise control over reaction pathways, it is packaged under inert conditions to maintain stability and shipped with proper handling documentation.

Properties

• CAS Number: 34906-87-1
• Complexity: 153
• IUPAC Name: 4,4-dimethyl-2-oxo-pentanoic acid
• InChI: InChI=1S/C7H12O3/c1-7(2,3)4-5(8)6(9)10/h4H2,1-3H3,(H,9,10)
• InChI Key: QDGMKZBNMLHUFX-UHFFFAOYSA-N
• Exact Mass: 144.078644241
• Molecular Formula: C7H12O3
• Molecular Weight: 144.17
• SMILES: CC(C)(C)CC(=O)C(=O)O
• Topological: 54.4
• Monoisotopic Mass: 144.078644241
• Synonyms: 34906-87-1, 4,4-dimethyl-2-oxopentanoic acid, DTXSID70395612, DTXCID60346471, 4,4-dimethyl-2-oxo-pentanoic Acid, Neopentylglyoxylic acid, 4-dimethyl-2-oxopentanoic acid, SCHEMBL3697055, 4,4-dimethyl-2-oxopentanoicacid, QDGMKZBNMLHUFX-UHFFFAOYSA-N, MFCD01325393, AKOS006276176, AS-47624, CS-0451466, F14699, A1-50274, 4,4-Dimethyl-2-oxo-pentanoic acid, neopentylglyoxylic acid, 4,4-Dimethyl-2-oxo-pentanoic acid; Neopentylglyoxylic acid

Application

4,4-Dimethyl-2-oxopentanoic acid is primarily used as a versatile building block in organic synthesis, particularly for the preparation of pharmaceuticals and agrochemicals. Its reactive keto and carboxyl groups enable participation in condensation, reduction, and nucleophilic addition reactions. Researchers also employ it in metabolic studies to investigate branched-chain amino acid degradation pathways. Additionally, it serves as a precursor for synthesizing chiral ligands and catalysts in asymmetric catalysis.

Safety and Hazards

GHS Hazard Statements

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (100%)
• STOT SE 3 (100%)

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