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Isopropyl acetoacetate structure

Isopropyl acetoacetate

  • CAS:542-08-5
  • MW:144.16838
  • MF:C7H12O3
Isopropyl acetoacetate, with the chemical formula C7H12O3 and CAS registry number 542-08-5, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as acetoacetic acid isopropyl ester, is characterized by its acetoacetate functional group. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of acetoacetate moieties into different molecules. Isopropyl acetoacetate is often used in the production of pharmaceuticals, agrochemicals, and other fine chemicals. It can also be used as a solvent and a flavoring agent. Isopropyl acetoacetate is stable under normal conditions and should be stored in a cool, dry place. It is important to handle this compound with care as it may be harmful if swallowed, inhaled, or in contact with skin. Always follow proper safety precautions when working with Isopropyl acetoacetate.
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1. nom et identifiant
1.1 Nom du produit
Isopropyl acetoacetate
1.2 Synonymes
3-Oxobutanoic acid 1-methylethyl ester; 3-Oxobutanoic acid isopropyl ester; 3-oxobutanoic acid propan-2-yl ester; 3-oxo-butanoicaci1-methylethylester; 3-Oxobutansαure-1-methylethylester; 3-Oxobutyric Acid Isopropyl Ester; 3-Oxo-butyricacidisopropylester; Acetoacetic Acid Isopropyl Ester; Acetoacetic acid, isopropyl ester; Acetoaceticacid,isopropylester; acetoaceticacidisopropylester; Butanoic acid, 3-oxo-, 1-methylethyl ester; Butanoicacid,3-oxo-,1-methylethylester; EINECS 208-798-4; Isopropyl 3-oxobutanoate; Isopropyl 3-Oxobutyrate; Isopropyl3-oxobutanoate; MFCD00043933; propan-2-yl 3-oxobutanoate;
1.3 CAS No.
542-08-5
1.4 CID
68329
1.5 Numéro EINECS
208-798-4
1.6 Formule moléculaire
C7H12O3
1.7 Inchi
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
1.8 InchiKey
GVIIRWAJDFKJMJ-UHFFFAOYSA-N
1.9 Canonique SMILES
CC(C)OC(=O)CC(=O)C
1.10 Isomérique SMILES
CC(C)OC(=O)CC(=O)C
2. Propriétés
2.1 pKa
11.67±0.46(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. NMR Spectre
13C NMR : Predict  
1H NMR : Predict  
Predict 1H proton NMR  
5. Route synthétique
542-08-5Total: 2 Route synthétique
 
 
 
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6. Précurseurs et produits
7. données chimiques calculées
  • Molecular Weight:144.16838g/mol
  • Molecular Formula:C7H12O3
  • Compound Is Canonicalized:True
  • Exact Mass:0.8
  • XLogP3-AA:144.078644241
  • Monoisotopic Mass:144.078644241
  • Complexity:138
  • Rotatable Bond Count:4
  • 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:AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAACAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Toltal 70 Fournisseurs Voir plus
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9. Questions connexes
How to Synthesize Isopropyl Acetoacetate Efficiently?Basic Information Isopropyl acetoacetate, also known as 3-butanone isopropyl acetoacetate or acetoacetic acid isopropyl ester, has the CAS number 542-08-5. Its molecular formula is C7H12O3 and molecul..
10. informations réelles sur le produit
 
 
 
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