3-tert-Butoxy-3-oxopropanoic acid
- Product Name
- 3-tert-Butoxy-3-oxopropanoic acid
- CAS No.
- 40052-13-9
- Chemical Name
- 3-tert-Butoxy-3-oxopropanoic acid
- Synonyms
- 3-(tert-Butoxy)-3-oxopropanoic acid;Monobutyl malonate;TERT-BUTYL MALONATE;3-tert-Butoxy-3-oxop;MONO-TERT-BUTYL MALONATE;Mono-tert-butylMalonate>3-tert-Butoxy-3-oxopropanoic;tert-Butyl hydrogen malonate;Mono-tert-butyl Malonate, 95+%;mono-(tert-Butyl) malonate 95%
- CBNumber
- CB2415730
- Molecular Formula
- C7H12O4
- Formula Weight
- 160.17
- MOL File
- 40052-13-9.mol
3-tert-Butoxy-3-oxopropanoic acid Property
- Melting point:
- 19-20 °C (lit.)
- Boiling point:
- 90 °C/2 mmHg (lit.)
- Density
- 1.04 g/mL at 25 °C (lit.)
- refractive index
- n20/D 1.426(lit.)
- Flash point:
- 195 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in ethanol.
- form
- Liquid
- pka
- 2.92±0.32(Predicted)
- color
- Clear colorless
- BRN
- 1765457
- InChI
- InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
- InChIKey
- NGGGZUAEOKRHMA-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)CC(O)=O
- CAS DataBase Reference
- 40052-13-9(CAS DataBase Reference)
Safety
- Hazard Codes
- T
- Risk Statements
- 26-34
- Safety Statements
- 26-27-36/37/39-45
- RIDADR
- UN 2922 8/PG 3
- WGK Germany
- 3
- HazardClass
- 8, 6.1
- PackingGroup
- Ⅲ
- HS Code
- 29171900
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Danger
- Hazard statements
-
H314Causes severe skin burns and eye damage
H330Fatal if inhaled
- Precautionary statements
-
P280Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- 414638
- Product name
- mono-tert-Butyl malonate
- Purity
- 95%
- Packaging
- 1g
- Price
- $33.3
- Updated
- 2025/07/31
- Product number
- 414638
- Product name
- mono-tert-Butyl malonate
- Purity
- 95%
- Packaging
- 10g
- Price
- $207
- Updated
- 2025/07/31
- Product number
- M2687
- Product name
- Mono-tert-butyl Malonate
- Purity
- >97.0%(GC)(T)
- Packaging
- 5g
- Price
- $31
- Updated
- 2025/07/31
- Product number
- M2687
- Product name
- Mono-tert-butyl Malonate
- Purity
- >97.0%(GC)(T)
- Packaging
- 25g
- Price
- $91
- Updated
- 2025/07/31
- Product number
- M525030
- Product name
- mono-tert-Butyl malonate
- Packaging
- 10g
- Price
- $150
- Updated
- 2021/12/16
3-tert-Butoxy-3-oxopropanoic acid Chemical Properties,Usage,Production
Chemical Properties
Clear light yellow liquid
Uses
tert-Butyl hydrogen malonate may be used in the preparation of dendritic precursor to asymmetric methanofullerenes, hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid, hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid.
Uses
Mono-tert-Butyl malonates may be used in the preparation of the following:
- dendritic precursor to asymmetric methanofullerenes
- hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid
- hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid
General Description
Mono-tert-Butyl malonates is an ester. It is reported to be an aminoacylase inhibitor. Preparation of mono-tert-Butyl malonates has been described.
Synthesis
141-82-2
75-65-0
40052-13-9
1. Malonic acid (5.0 g, 48 mmol) and tert-butanol (1.8 mL, 19 mmol) were dissolved in 150 mL of acetonitrile (ACN) under nitrogen protection and stirred at room temperature. 2. 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC, 9.2 g, 48 mmol) was added and the reaction was continued for 30 minutes at room temperature under nitrogen atmosphere. 3. After completion of the reaction, acetonitrile was removed by distillation under reduced pressure. 4. The residue was dissolved in 200 mL of ether and back-extracted with two 50 mL portions of saturated sodium bicarbonate (NaHCO3) solution. 5. The aqueous phases were combined and acidified to pH 2 with 1N sodium bisulfate solution. 6. Extract the acidified aqueous phase with three 200 mL portions of dichloromethane (DCM) and combine the organic phases. 7. Wash the combined organic phases with water and saturated saline in turn, and then dry with anhydrous sodium sulfate. 8. Dichloromethane was removed by pressure-reduced distillation to give monotert-butyl malonate as a white solid product in 76% (2.3 g) yield. 9. 9. The product was characterized by 1H NMR (CDCl3, 400 MHz): δ 3.28 (s, 2H), 1.42 (s, 9H); 13C NMR (CDCl3, 100 MHz): δ 168.5, 162.1, 83.5, 39.7, 27.9, 27.8, 25.6.
References
[1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1116 - 1133
[2] Patent: WO2018/144880, 2018, A1. Location in patent: Paragraph 72-73
[3] Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5273 - 5281
[4] Patent: US2006/211634, 2006, A1. Location in patent: Page/Page column 15
[5] Organic and Biomolecular Chemistry, 2008, vol. 6, # 19, p. 3561 - 3572
3-tert-Butoxy-3-oxopropanoic acid Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from 3-tert-Butoxy-3-oxopropanoic acid manufacturers
- Product
- 3-tert-Butoxy-3-oxopropanoic acid 40052-13-9
- Price
- US $1.00/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- 10 mt
- Release date
- 2024-11-21
- Product
- 3-tert-Butoxy-3-oxopropanoic acid 40052-13-9
- Price
- US $10.00/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- 20 ton
- Release date
- 2024-12-13
- Product
- 3-tert-Butoxy-3-oxopropanoic acid 40052-13-9
- Price
- US $0.00-0.00/kg
- Min. Order
- 1kg
- Purity
- 98%
- Supply Ability
- 1Ton
- Release date
- 2022-09-28