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Butyl pyruvate structure

Butyl pyruvate

Butyl pyruvate, with the chemical formula C7H12O3 and CAS registry number 20279-44-1, is a compound known for its applications in various industries. This colorless liquid, also referred to as butyl 2-oxopropanoate, is characterized by its butyl and pyruvate functional groups. It is commonly used as a flavoring agent in food and beverages, providing a fruity and buttery taste. Additionally, butyl pyruvate is used in the production of perfumes and cosmetics, adding a pleasant aroma. It also finds applications in the pharmaceutical industry, where it is used as an intermediate in the synthesis of various drugs. Overall, butyl pyruvate is a versatile compound with diverse applications in different fields.
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1. Names and Identifiers
1.1 Name
Butyl pyruvate
1.2 Synonyms
[20279-44-1]; 2-Oxopropanoic acid butyl ester; Buthyl pyruyate; Butyl 2-oxopropanoate; BUTYL 2-OXOPROPANOATE|BUTYL 2-OXOPROPANOATE; BUTYL PYRUVATE; MFCD03265385; N,N-Dimethylcarbamic Acid 3-Pyridinyl Ester; Propanoic acid, 2-oxo-, butyl ester; pyruvic acid butyl ester;
1.3 CAS No.
20279-44-1
1.4 CID
523883
1.5 Molecular Formula
C7H12O3
1.6 Inchi
InChI=1S/C7H12O3/c1-3-4-5-10-7(9)6(2)8/h3-5H2,1-2H3
1.7 InChkey
ZAZUOXBHFXAWMD-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCOC(=O)C(C)=O
1.9 Isomers Smiles
CCCCOC(=O)C(=O)C
2. Properties
2.1 StorageTemp
Sealed in dry,Room Temperature
3. Use and Manufacturing
3.1 Description

Butyl pyruvate, with the chemical formula C7H12O3, has the CAS number 20279-44-1. It appears as a colorless liquid with a fruity odor. Its basic structure consists of a butyl group attached to a pyruvate group. This compound is soluble in water. Butyl pyruvate is considered to be relatively safe for use. However, it is always important to handle chemicals with caution and follow proper safety protocols when working with them. It is recommended to wear appropriate protective equipment, such as gloves and goggles, when handling butyl pyruvate. In case of ingestion or contact with skin or eyes, immediate medical attention should be sought. It is also important to avoid exposure to high temperatures, as it may cause the release of toxic fumes. Proper ventilation is necessary when working with butyl pyruvate to prevent the accumulation of vapors in confined spaces. Overall, butyl pyruvate is a colorless liquid with a fruity odor, and it is soluble in water.

Applicable Fields

Solvent: Butyl pyruvate is commonly used as a solvent in various industries. Its purpose in this field involves its ability to dissolve and disperse other substances. It is often used as a solvent for resins, polymers, and other organic compounds. The mechanism of action in solvent applications is based on the ability of butyl pyruvate to interact with and solvate different types of molecules, facilitating their dispersion and dissolution.

Chemical Synthesis: Butyl pyruvate is also used in chemical synthesis processes. It can serve as a starting material or a reagent in various reactions. The mechanism of action in chemical synthesis involves its participation in chemical reactions, leading to the formation of new compounds or the modification of existing ones. Butyl pyruvate can be used in the synthesis of pharmaceuticals, flavors, fragrances, and other organic compounds.

Storage

Conditions: Store in a cool and dry place.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. NMR Spectrum
13C NMR : Predict  
1H NMR : Predict  
6. Synthesis Route
20279-44-1Total: 2 Synthesis Route
 
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7. Precursor and Product
8. Computed Properties
  • Molecular Weight:144.17g/mol
  • Molecular Formula:C7H12O3
  • Compound Is Canonicalized:True
  • Exact Mass:1.2
  • XLogP3-AA:144.078644241
  • Monoisotopic Mass:144.078644241
  • Complexity:129
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count::10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAICQCAIAAAAAAAAAAAFAAAAAAAAAAAQCAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. Toltal 42 Suppliers View more
Tel: Update Time:2023/06/28
Tel: Update Time:2024/06/17
Tel: Update Time:2019/02/25
Tel: Update Time:2015/11/30
Butyl pyruvate
AOPHARM
  China
Tel: Update Time:2019/05/05
10. Realated Product Infomation
 
 
 
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