Description

2,2-Dimethylbutyric acid (CAS No. 595-37-9) is a high-purity branched-chain carboxylic acid with the molecular formula C₆H₁₂O₂, widely utilized in organic synthesis and pharmaceutical research. This compound, also known by its IUPAC name 2,2-dimethylbutanoic acid, features a unique sterically hindered structure due to the two methyl groups adjacent to the carboxyl group, making it valuable for studying steric effects in chemical reactions. Available in liquid form with >98% purity, it is rigorously tested via GC/MS and NMR to ensure consistency for sensitive applications. Ideal for use as a building block in specialty chemicals, flavor/fragrance intermediates, or ligand design in catalysis. Packaged under inert gas in amber glass bottles to prevent degradation.

Properties

• CAS Number: 595-37-9
• Complexity: 94.7
• IUPAC Name: 2,2-dimethylbutanoic acid
• InChI: InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
• InChI Key: VUAXHMVRKOTJKP-UHFFFAOYSA-N
• Exact Mass: 116.083729621
• Molecular Formula: C6H12O2
• Molecular Weight: 116.16
• SMILES: CCC(C)(C)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 116.083729621
• Synonyms: 2,2-Dimethylbutanoic acid, 2,2-DIMETHYLBUTYRIC ACID, 595-37-9, CHEBI:38649, DTXSID0032811, EINECS 209-865-0, alpha,alpha-Dimethylbutyric acid, DTXCID8012811, alpha,alpha-Dimethylbutanoic acid, EC 209-865-0, NSC 16045, ST-20 compound, 2,2-DMB, 209-865-0, Butanoic acid, 2,2-dimethyl-, Dimebutic Acid, 2,2-dimethyl-butyric acid, 2,2-dimethyl-butanoic acid, 2,2-Dimethyl butanoic acid, Butyric acid, 2,2-dimethyl-, 2,2-dimethylbutyric-d11 acid, 1219804-04-2, dimethyl ethyl acetic acid, MFCD00004200, NSC-16045, AY606CN05O, .alpha.,.alpha.-Dimethylbutyric acid, .alpha.,.alpha.-Dimethylbutanoic acid, NSC-741804, Neohexanoic acid, 2,2-Dimethyl Butyric Acid, UNII-AY606CN05O, Acido dimebutico, Acide dimebutique, 2,2-dimethylbutyrate, Dimebutic acid [INN], 2,2-Dimethylbutanoicacid, 2.2-Dimethylbutyric acid, Butanoic acid,2-dimethyl-, SCHEMBL47533, MLS002174247, SCHEMBL127725, SCHEMBL276549, CHEMBL286013, SCHEMBL4646387, SCHEMBL6178790, SCHEMBL11504121, 2,2-Dimethylbutyric acid, 96%, HMS3039B09, NSC16045, 2,2′-DIMETHYLPROPIONIC ACID, Tox21_200740, BDBM50566497, LMFA01020078, SBB065772, AKOS009158866, CS-W016597, NCGC00090948-01, NCGC00090948-02, NCGC00258294-01, CAS-595-37-9, DA-69626, DS-14471, SMR001261422, DB-027513, D2429, NS00003624, EN300-64847, BRD-K44963273-001-06-9, Q27117928, Z995036360, InChI=1/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8

Application

2,2-Dimethylbutyric acid serves as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and flavor compounds due to its sterically hindered carboxyl group. Researchers employ it in kinetic studies to investigate steric hindrance effects in esterification and condensation reactions. Its branched structure also makes it useful in polymer science as a modifier for resin properties.

Safety and Hazards

GHS Hazard Statements

• H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (93.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (93.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (96.2%)
• Eye Irrit. 2 (93.2%)
• STOT SE 3 (93.2%)

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