Encyclopédie Chimique / Ester & Derivatives / Pharmaceutical Intermediates / Organic Intermediate

Ethyl acetoacetate

CAS：141-97-9
MW:130.1418
MF：C6H10O3

The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and amino pyrine, and vitamin B1; as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food. Voir plus+

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nom et identifiant
Propriétés
MSDS
NMR Spectre
données chimiques calculées
Questions connexes
informations réelles sur le produit

1. nom et identifiant

1.1 Nom du produit: Ethyl acetoacetate

1.2 Synonymes: 2-ethyl-3-oxobutanoate; 3-Oxobutanoic acid, ethyl ester; 3-Oxobutyric acid ethyl ester; Acetoacetic acid ethyl; acetoacetic acid ethyl ester; ACETOACETIC ESTER; Butanoic acid, 3-oxo-, ethyl ester; EINECS 205-516-1; Ethyl 3-oxobutyrate; ethyl 3-oxo-butyrate; Ethyl acetoacetate, extra pure; Ethyl acetoacetate, synthesis grade; Ethyl acetoacetate,Acetoacetic ester; ETHYL ACETYLACETATE; ethylacetoacetate; MFCD00009199;

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1.3 CAS No.: 141-97-9

1.4 CID: 8868

1.5 Numéro EINECS: 205-516-1

1.6 Formule moléculaire: C6H10O3

1.7 Inchi: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

1.8 InchiKey: XYIBRDXRRQCHLP-UHFFFAOYSA-N

1.9 Canonique SMILES: CCOC(=O)CC(=O)C

1.10 Isomérique SMILES: CCOC(=O)CC(=O)C

2. Propriétés

2.1 Vapeur: 4.48 (vs air)

2.2 Solubilité: 116 g/L (20 °C)

2.3 Vapeur: 4.48 (vs air)

2.4 PH: 4.0 (110g/l, H2O, 20℃)

2.5 pKa: 11(at 25℃)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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4. NMR Spectre

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,100M,liquid

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

5. Route synthétique

141-97-9Total: 178 Route synthétique

79-20-9 162 Fournisseurs

141-97-9 355 Fournisseurs

610-89-9 2 Fournisseurs

141-97-9 355 Fournisseurs

Voir tous

6. Précurseurs et produits

Précurseurs:

542-90-5

372-31-6

105-45-3

141-78-6

141-97-9

610-89-9

105-36-2

79-20-9

603-69-0

Produits:

760-52-1

108-26-9

617-35-6

105-39-5

626-34-6

50-85-1

96-97-9

89-25-8

609-15-4

79-43-6

7. données chimiques calculées

Molecular Weight：130.1418g/mol
Molecular Formula：C₆H₁₀O₃
Compound Is Canonicalized：True
XLogP3-AA：130.062994177
Monoisotopic Mass：130.062994177
Complexity：118
Rotatable Bond Count：4
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：：9
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：AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAACAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Toltal 321 Fournisseurs Voir plus

Henan Tianfu Chemical Co.,Ltd

^1YR

Tel: Update Time:2024/11/15

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Wuhan Fortuna Chemical Co., Ltd.

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Tel: Update Time:2024/08/08

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Baoji Guokang Healthchem co.,ltd

^1YR

Tel: Update Time:2024/11/15

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Factory Price 141-97-9 Ethyl acetoacetate

Hebei Mojin Biotechnology Co.,Ltd

^1YR

Tel: Update Time:2024/11/15

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141-97-9 Ethyl acetoacetate Colorless or yellowish transparent liquid with a fruity aroma

Hebei Saisier Technology Co., LTD

^1YR

Tel: Update Time:2024/11/15

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9. Questions connexes

: What are the Applications of Ethyl Acetoacetate in Bacterial Biofilm Inhibition and Organic Synthesis?General Description Ethyl acetoacetate is a promising compound for inhibiting bacterial biofilm formation, showing efficacy across various pathogens. It is cost-efficient and safe for human consumptio..; What are the properties, synthesis, applications, and safety of Ethyl Acetoacetate?Ethyl Acetoacetate (EA) is a commonly used organic solvent with the chemical formula C4H8O2 and a molecular weight of 88.11 g/mol. Its structural formula is CH3COOCH2CH3. Ethyl Acetoacetate is primari..; What are the uses and synthesis of Ethyl acetoacetate?Introduction Ethyl acetoacetate is an important organic synthesis material used in the pharmaceutical industry for the synthesis of amino pyridine, vitamin B, and other compounds. It is also used in t..; Is the synthesis of Ethyl acetoacetate complex?Different from liquids with irritating odors, this component, Ethyl acetoacetate, has a pleasant aroma, so it is not particularly pungent and is included in many pharmaceutical intermediates. Its chem..

10. informations réelles sur le produit