W241512

Ethyl acetoacetate

natural, ≥97%, FG

• Synonym(s): Acetoacetic ester
• Linear Formula: CH₃COCH₂COOC₂H₅
• CAS Number: 141-97-9
• Molecular Weight: 130.14
• FEMA Number: 2415
• Beilstein/REAXYS Number: 385838
• EC Number: 205-516-1
• Council of Europe no.: 240c
• MDL number: MFCD00009199
• UNSPSC Code: 12164502
• PubChem Substance ID: 24901056
• Flavis number: 9.402
• NACRES: NA.21

Properties

• grade: FG; Fragrance grade; Halal; Kosher; natural
• Quality Level: 400
• 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
• 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

Description

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).

Safety Information

• Storage Class: 10 - Combustible liquids
• wgk_germany: 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