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Merck

W241512

Ethyl acetoacetate

greener alternative

natural, ≥97%, FG

Synonyme(s) :

Acetoacetic ester

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A propos de cet article

Formule linéaire :
CH3COCH2COOC2H5
Numéro CAS:
141-97-9
Poids moléculaire :
130.14
FEMA Number:
2415
Council of Europe no.:
240c
UNSPSC Code:
12164502
Flavis number:
9.402
NACRES:
NA.21
EC Number:
205-516-1
PubChem Substance ID:
24901056
MDL number:
MFCD00009199
Beilstein/REAXYS Number:
385838
Organoleptic:
apple; fatty; green; fruity
Grade:
FG, Fragrance grade, Halal, Kosher, natural
Agency:
follows IFRA guidelines
Food allergen:
no known allergens

Principaux documents

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SMILES string

CCOC(=O)CC(C)=O

InChI

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

InChI key

XYIBRDXRRQCHLP-UHFFFAOYSA-N

grade

FG, Fragrance grade, Halal, Kosher, natural

agency

follows IFRA guidelines

reg. compliance

EU Regulation 1223/2009, EU Regulation 1334/2008 & 178/2002, FDA 21 CFR 117

vapor density

4.48 (vs air)

vapor pressure

1 mmHg ( 28.5 °C)

assay

≥97%

autoignition temp.

580 °F

expl. lim.

9.5 %

greener alternative product characteristics

Less Hazardous Chemical Syntheses
Use of Renewable Feedstocks
Learn more about the Principles of Green Chemistry.

sustainability

Greener Alternative Product

refractive index

n20/D 1.418-1.421

bp

181 °C (lit.)

mp

−43 °C (lit.)

solubility

water: soluble 35 part, organic solvents: soluble

density

1.029 g/mL at 20 °C (lit.)

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

fragrance allergen

no known allergens

greener alternative category

Aligned

organoleptic

apple; fatty; green; fruity

Quality Level

300, 400

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Catégories apparentées

General description

We are committed to bringing you Greener Alternative Products, which adhere to one of the four categories of Greener Alternatives . This product is a Biobased products, showing key improvements in Green Chemistry Principles “Less Hazardous Chemical Syntheses” and “Use of Renewable Feedstock”.

Application


  • Benchtop (19)F Nuclear Magnetic Resonance (NMR) Spectroscopy Provides Mechanistic Insight into the Biginelli Condensation toward the Chemical Synthesis of Novel Trifluorinated Dihydro- and Tetrahydropyrimidinones as Antiproliferative Agents.: This study explores the use of Ethyl acetoacetate in the synthesis of novel trifluorinated compounds with potential antiproliferative properties against cancer cells. The research employs advanced NMR spectroscopy to elucidate the reaction mechanism (Chen et al., 2023, Chen et al., 2023).

  • Synthesis and Characterization of New Dihydronaphthalene Candidates as Potent Cytotoxic Agents against MCF-7 Human Cancer Cells.: This article discusses the creation of dihydronaphthalene derivatives using Ethyl acetoacetate, highlighting their significant cytotoxic activity against breast cancer cells. The synthesized compounds show promise for further development as chemotherapeutic agents (Ahmed et al., 2020, Ahmed et al., 2020).

  • Synthesis and characterization of new 4H-chromene-3-carboxylates ensuring potent elastase inhibition activity along with their molecular docking and chemoinformatics properties.: Utilizing Ethyl acetoacetate, this research focuses on developing 4H-chromene derivatives that exhibit strong elastase inhibition, a key enzyme implicated in various inflammatory diseases. The study integrates molecular docking and chemoinformatics for detailed analysis (Dige et al., 2020, Dige et al., 2020).

Classe de stockage

10 - Combustible liquids

wgk

WGK 1

flash_point_f

164.3 °F - closed cup

flash_point_c

73.5 °C - closed cup

ppe

Eyeshields, Gloves, type ABEK (EN14387) respirator filter

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Certificats d'analyse (COA)

Lot/Batch Number
SHBT0910
SHBS4439
SHBS3050
SHBR8976
SHBP7427

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Consulter la Bibliothèque de documents

Gas-phase proton NMR studies of keto-enol tautomerism of acetylacetone, methyl acetoacetate, and ethyl acetoacetate.
Folkendt MM, et al.
The Journal of Physical Chemistry, 89 (15) , 3347-3352 (1985)
Lipase CAL-B does not catalyze a promiscuous decarboxylative aldol addition or Knoevenagel reaction.
Evitt AS and Bornscheuer UT.
Green Chemistry, 13(5), 1141-1142 (2011)
Oxygen vs carbon alkylation of ethyl acetoacetate.
Le Noble WJ and Morris HF.
The Journal of Organic Chemistry, 34(6), 1969-1973 (1969)
Structures of the reaction products of tetraalkoxytitanium with acetylacetone and ethyl acetoacetate.
Yamamoto A and Kambara .
Journal of the American Chemical Society, 79(!6), 4344-4348 (1957)
Reaction of aromatic amines and ethyl acetoacetate promoted by zeolite HSZ-360. Phosgene-free synthesis of symmetric diphenylureas.
Bigi F and Zambonin E.
Chemical Communications (Cambridge, England), 4, 513-514 (1998)
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