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2-Acetyl-3-phenylacrylic acid ethyl ester, also known as ethyl 3-phenylacryloylacetate, is a versatile chemical compound characterized by its yellow liquid form and sweet, floral odor. It is recognized for its wide applicability in the chemical industry, particularly in the production of fragrances and flavorings, as well as its potential in medicinal chemistry due to its antioxidant and anti-inflammatory properties.

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  • 620-80-4 Structure
  • Basic information

    1. Product Name: 2-Acetyl-3-phenylacrylic acid ethyl ester
    2. Synonyms: 2-Acetyl-3-phenylacrylic acid ethyl ester;2-Acetyl-3-phenylpropenoic acid ethyl ester;2-Benzylidene-3-oxobutanoic acid ethyl ester;2-Benzylidene-3-oxobutyric acid ethyl ester;α-Acetylbenzeneacrylic acid ethyl ester;α-Benzylideneacetoacetic acid ethyl;Ethyl2-benzylideneacetoacetate;ethyl 2-benzylidene-3-oxobutanoate
    3. CAS NO:620-80-4
    4. Molecular Formula: C13H14O3
    5. Molecular Weight: 218.2485
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 620-80-4.mol
  • Chemical Properties

    1. Melting Point: 60.5°C
    2. Boiling Point: 296°C (estimate)
    3. Flash Point: 111.9°C
    4. Appearance: /
    5. Density: 1.1367 (rough estimate)
    6. Vapor Pressure: 0.00147mmHg at 25°C
    7. Refractive Index: 1.5090 (estimate)
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. CAS DataBase Reference: 2-Acetyl-3-phenylacrylic acid ethyl ester(CAS DataBase Reference)
    11. NIST Chemistry Reference: 2-Acetyl-3-phenylacrylic acid ethyl ester(620-80-4)
    12. EPA Substance Registry System: 2-Acetyl-3-phenylacrylic acid ethyl ester(620-80-4)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 620-80-4(Hazardous Substances Data)

620-80-4 Usage

Uses

Used in Fragrance and Flavoring Industry:
2-Acetyl-3-phenylacrylic acid ethyl ester is used as a key ingredient in the creation of perfumes, colognes, and other scented products, leveraging its distinctive sweet and floral aroma to enhance the sensory experience of these products.
Used in Organic Synthesis:
In the realm of organic synthesis, 2-Acetyl-3-phenylacrylic acid ethyl ester serves as a valuable starting material for the production of various pharmaceuticals and agrochemicals. Its chemical reactivity allows it to participate in a range of reactions, contributing to the synthesis of diverse molecules.
Used in Medicinal Chemistry:
2-Acetyl-3-phenylacrylic acid ethyl ester is used as a subject of research in medicinal chemistry due to its potential antioxidant and anti-inflammatory properties. These characteristics make it a promising candidate for the development of new therapeutic agents.
Used in Chemical Industry:
As a versatile building block, 2-Acetyl-3-phenylacrylic acid ethyl ester is utilized across the chemical industry for its ability to undergo multiple chemical reactions, leading to the production of a broad spectrum of different molecules, thereby contributing to the innovation and advancement of chemical processes.

Check Digit Verification of cas no

The CAS Registry Mumber 620-80-4 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,2 and 0 respectively; the second part has 2 digits, 8 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 620-80:
(5*6)+(4*2)+(3*0)+(2*8)+(1*0)=54
54 % 10 = 4
So 620-80-4 is a valid CAS Registry Number.
InChI:InChI=1/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

620-80-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name Ethyl2-benzylideneacetoacetate

1.2 Other means of identification

Product number -
Other names Butanoic acid, 3-oxo-2-(phenylmethylene)-, ethyl ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:620-80-4 SDS

620-80-4Relevant articles and documents

Cs-Beta with an Al-rich composition as a highly active base catalyst for Knoevenagel condensation

Otomo, Ryoichi,Osuga, Ryota,Kondo, Junko N.,Kamiya, Yuichi,Yokoi, Toshiyuki

, p. 20 - 24 (2019)

Ion-exchange of an Al-rich zeolite beta, synthesized by organic structure-directing agent-free method (Beta-OF), was studied for application as a base catalyst. While the as-synthesized Beta-OF in Na-form itself had base sites and showed moderate catalyti

IR-Spectroscopic Study of Adsorption of Aminoazoles on Oxide Catalysts of Biginelli Reaction

Koryakova,Titova, Yu. A.,Murashkevich,Fedorova

, (2018)

Adsorption of 5-aminotetrazole and 3-aminotriazole on the surface of nanosized oxides of Al and Si–Ti, which are catalysts of the Biginelli reaction with the participation of aminoazoles, have been studied using the method of IR spectroscopy. It has been

Knoevenagel condensation reactions catalysed by metal-organic frameworks

Burgoyne, Andrew R.,Meijboom, Reinout

, p. 563 - 571 (2013)

Functionalised metal-organic frameworks (MOFs) which contain amino groups on their secondary building units (SBUs) are basic catalysts in the Knoevenagel condensation. University of Michigan Crystalline Material-1-amine (UMCM-1-NH2), Isoreticul

A benchtop NMR spectrometer as a tool for monitoring mesoscale continuous-flow organic synthesis: Equipment interface and assessment in four organic transformations

Archambault, Cynthia M.,Leadbeater, Nicholas E.

, p. 101171 - 101177 (2016)

An approach is reported for monitoring continuous-flow reactions by means of a low-field benchtop NMR spectrometer. The spectrometer is interfaced with a mesofluidic reactor and used as a tool for optimising four organic transformations, namely an acid-catalysed esterification, a Knoevenagel condensation, a Diels-Alder reaction, and an alkylation. Reactions need to be performed either solvent-free or at relatively high concentration in order to monitor them effectively using the NMR spectrometer, but this allows for the leveraging of one of the key advantages of flow processing, namely process intensification.

On the enantioselective phosphoric-acid-catalyzed hantzsch synthesis of polyhydroquinolines

Bonne, Damien,Bressy, Cyril,Bugaut, Xavier,Constantieux, Thierry,Jean, Marion,Lemaitre, Clément,Quinonero, Ophélie,Rodriguez, Jean,Roussel, Christian,Vanthuyne, Nicolas

supporting information, p. 3394 - 3398 (2021/05/29)

A reinvestigation of a chiral phosphoric-acid-catalyzed four-component Hantzsch enantioselective synthesis of polyhydroquinolines reported in 2009 is presented. In our hands, when the reaction was performed with fidelity to the original report using a chiral enantiopure phosphoric acid catalyst, no enantioselectivity was observed. Unlike in the original report, enantioselectivity results are backed by baseline separation of the enantiomers by HPLC analyses on chiral stationary phase with UV and chiroptical detection.

Asymmetric Synthesis of Pentasubstituted Cyclohexanes through Diphenylprolinol Silyl Ether Mediated Domino Michael/Michael Reaction

Hayashi, Yujiro,Matoba, Hiroaki,Mori, Naoki,Odoh, Amaechi Shedrack,Umekubo, Nariyoshi,Aidanp??, Louise

supporting information, p. 6670 - 6673 (2021/12/31)

An asymmetric domino Michael/Michael reaction of α,β-unsaturated aldehydes 1 and α-acetyl-β-substituted-α,β-unsaturated esters 2 catalyzed by diphenylprolinol silyl ether was developed. This is a formal carbo [4+2] cycloaddition reaction affording penta-s

Reductive Knoevenagel Condensation with the Zn-AcOH System

Ivanov, Konstantin L.,Melnikov, Mikhail Ya.,Budynina, Ekaterina M.

, p. 1285 - 1291 (2020/11/13)

An efficient gram-scale one-pot approach to 2-substituted malonates and related structures is developed, starting from commercially available aldehydes and active methylene compounds. The technique combines Knoevenagel condensation with the reduction of the C=C bond in the resulting activated alkenes with the Zn-AcOH system. The relative ease with which the C=C bond reduction occurs can be traced to the accepting abilities of the substituents in the intermediate arylidene malonates.

Highly active hybrid mesoporous silica-supported base organocatalysts for C–C bond formation

Erigoni,Hernández-Soto,Rey,Segarra,Díaz

, p. 227 - 236 (2019/10/28)

New base hybrid catalysts, based on silyl-derivatives of molecules carrying amino, diamino, pyrrolidine, pyrazolium and imidazolium functionalities have been successfully achieved through post synthetic grafting onto M41S-type support. Different character

Highly efficient FeNP-embedded hybrid bifunctional reduced graphene oxide for Knoevenagel condensation with active methylene compounds

Patel, Dikin,Vithalani, Ravi,Modi, Chetan K.

, p. 2868 - 2881 (2020/03/03)

We have synthesized atypical highly active bifunctional FeNPs implanted on amino-modified reduced graphene oxide (FeNPs/Am@rGO) [where FeNPs = Fe nanoparticles; Am = Primary aromatic amine derivatives such as p-phenylenediamine (PPD) and/or aniline (AN)]

Highly Efficient Synthesis of Substituted 3,4-Dihydropyrimidin-2-(1H)-ones (DHPMs) Catalyzed by Hf(OTf)4: Mechanistic insights into reaction pathways under metal Lewis acid catalysis and solvent-free conditions

Kong, Rui,Han, Shuai-Bo,Wei, Jing-Ying,Peng, Xiao-Chong,Xie, Zhen-Biao,Gong, Shan-Shan,Sun, Qi

, (2019/02/01)

In our studies on the catalytic activity of Group IVB transition metal Lewis acids, Hf(OTf)4 was identified as a highly potent catalyst for”one-pot, three-component” Biginelli reaction. More importantly, it was found that solvent-free conditions, in contrast to solvent-based conditions, could dramatically promote the Hf(OTf)4-catalyzed formation of 3,4-dihydro-pyrimidin-2-(1H)-ones. To provide a mechanistic explanation, we closely examined the catalytic effects of Hf(OTf)4 on all three potential reaction pathways in both “sequential bimolecular condensations” and “one-pot, three-component” manners. The experimental results showed that the synergistic effects of solvent-free conditions and Hf(OTf)4 catalysis not only drastically accelerate Biginelli reaction by enhancing the imine route and activating the enamine route but also avoid the formation of Knoevenagel adduct, which may lead to an undesired byproduct. In addition, 1H-MMR tracing of the H-D exchange reaction of methyl acetoacetate in MeOH-d4 indicated that Hf(IV) cation may significantly accelerate ketone-enol tautomerization and activate the β-ketone moiety, thereby contributing to the overall reaction rate.

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