Description

3-(Tert-butoxy)-3-oxopropanoic acid (CAS No. 40052-13-9) is a high-purity organic compound with the molecular formula C₇H₁₂O₄. Also known as mono-tert-Butyl malonate, this chemical is widely utilized in organic synthesis, pharmaceutical research, and specialty chemical manufacturing. Its IUPAC name, 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid, reflects its ester-carboxylic acid hybrid structure, making it a versatile intermediate for nucleophilic substitution, esterification, and condensation reactions. This product is rigorously tested for purity, stability, and consistency, ensuring optimal performance in laboratory and industrial applications. Suitable for researchers and scientists requiring precise reagents, it is available in various packaging options to meet diverse experimental needs.

Properties

• CAS Number: 40052-13-9
• Complexity: 166
• IUPAC Name: 3-tert-butoxy-3-oxo-propanoic acid
• InChI: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
• InChI Key: NGGGZUAEOKRHMA-UHFFFAOYSA-N
• Exact Mass: 160.07355886
• Molecular Formula: C7H12O4
• Molecular Weight: 160.17
• SMILES: CC(C)(C)OC(=O)CC(=O)O
• Topological: 63.6
• Monoisotopic Mass: 160.07355886
• Synonyms: mono-tert-Butyl malonate, 3-(tert-Butoxy)-3-oxopropanoic acid, 628-204-0, 3-tert-Butoxy-3-oxopropanoic acid, 40052-13-9, Malonic acid mono-tert-butyl ester, 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid, TERT-BUTYL HYDROGEN MALONATE, MFCD00191886, 2-(tert-butoxycarbonyl)acetic acid, mono-t-butyl malonate, Propanedioic acid, mono(1,1-dimethylethyl) ester, HT64N8NUD9, SCHEMBL52738, SCHEMBL6443564, malonic acid mono t-butyl ester, mono-tert-Butyl malonate, 95%, 3-tert-Butoxy-3-oxopropanoicacid, DTXSID10338003, Malonic acid tert-butyl monoester, mono-(tert-Butyl) malonate, tech, 3-tert-Butoxy-3-oxopropionic acid, CS-D1454, STR04680, 2-(tert-butoxy-carbonyl)acetic acid, SBB067260, 3-tert-Butoxy-3-oxopropanoic acid #, AKOS015905362, AC-1462, SB40445, 2-[(tert-butyl)oxycarbonyl]acetic acid, DB-002525, M2687, EN300-81670, F14692, Propanedioic acid, 1-(1,1-dimethylethyl) ester

Application

3-(Tert-butoxy)-3-oxopropanoic acid serves as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and fine chemicals. Its reactive ester and carboxylic acid groups facilitate the construction of complex molecular frameworks, particularly in peptide coupling and malonate-derived reactions. Researchers also employ it as a protecting group reagent or precursor in asymmetric synthesis. Its stability under mild conditions makes it ideal for controlled organic transformations.

Safety and Hazards

GHS Hazard Statements

• H314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H315 (17.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (82.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (82.7%)
• Skin Irrit. 2 (17.3%)
• Eye Irrit. 2 (15.4%)
• Acute Tox. 2 (82.7%)
• STOT SE 3 (15.4%)

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