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Merck
CN

W241512

乙酰乙酸乙酯

greener alternative

natural, ≥97%, FG

别名:

乙酰醋酸乙酯

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关于此项目

线性分子式:
CH3COCH2COOC2H5
化学文摘社编号:
分子量:
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:
MDL number:
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
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产品名称

乙酰乙酸乙酯, natural, ≥97%, FG

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

organoleptic

apple; fatty; green; fruity

Quality Level

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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).

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”.

存储类别

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


历史批次信息供参考:

分析证书(COA)

Lot/Batch Number

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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)
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)
Oxygen vs carbon alkylation of ethyl acetoacetate.
Le Noble WJ and Morris HF.
The Journal of Organic Chemistry, 34(6), 1969-1973 (1969)
Simple method for determination of urinary -aminolevulinic acid as an index of lead exposure.
K Tomokuni et al.
Clinical chemistry, 18(12), 1534-1538 (1972-12-01)
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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