Diethyl allylmalonate

Basic Information

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CAS Number

2049-80-1

Molecular Formula

C10H16O4

Molecular Weight

200.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Melting Point

222-223°C

Boiling Point

222-223 ºC

Water Solubility

Not miscible or difficult to mix with water.

Flash Point

92 ºC

Refractive Index

1.43-1.432

SMILES

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CCOC(=O)C(CC=C)C(=O)OCC

InChI

InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3

InChIKey

GDWAYKGILJJNBB-UHFFFAOYSA-N

LogP

1.3049

Topological Polar Surface Area

52.60000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

192

Safety Information

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Hazard Statement

H227 Combustible liquid
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

SCHEMBL793641
NSC67393
2-allyl-propanedioic acid diethyl ester
AKOS002710300
CS-0011112
Diethyl prop-2-enylpropanedioate
Diethyl 2-(2-propenyl)-1,3-propanedioate
Diethyl allylmalonate, purum, >=95.0% (GC)
2-allylmalonic acid diethyl ester
Diethyl allylmalonate, 95%
Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester
NSC-8777
J-013360
Diethyl 2-allylmalonate
diethyl 2-prop-2-enylpropanedioate
NSC 67393
Diethylallylmalonate
Diethyl allylmalonate
3-(3-ethylpent-2-enoxy)-3-oxo-propanoate
AS-70112
2049-80-1
NSC8777
1,3-diethyl 2-(prop-2-en-1-yl)propanedioate
Ethyl allylmalonate
DTXSID30883787
A814606
EINECS 218-072-9
Z1258763580
InChI=1/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H
Diethyl 2-(prop-2-enyl)malonate
MFCD00009155

MDL Number

MFCD00009155

Customs Code

29171990

FAQ

What are the physical and chemical properties of Diethyl allylmalonate (CAS: 2049-80-1)?

Diethyl allylmalonate (CAS: 2049-80-1) is a colorless liquid with a molecular weight of approximately 194.24 g/mol. It has a pKa of around 4.5 and is soluble in organic solvents like ethanol and acetone but less so in water. Its reactivity is moderate and it can undergo esterification and nucleophilic substitution reactions.

How is Diethyl allylmalonate (CAS: 2049-80-1) typically synthesized?

Diethyl allylmalonate (CAS: 2049-80-1) is typically synthesized via the reaction of allylmalonate with diethyl magnesium followed by hydrolysis. Commonly, the Grignard reagent is used as a catalyst, providing good selectivity and yield. The reaction is carried out under anhydrous conditions to prevent side reactions.

What industries use Diethyl allylmalonate (CAS: 2049-80-1)?

Diethyl allylmalonate (CAS: 2049-80-1) finds applications in the pharmaceutical industry as a precursor for the synthesis of certain drugs. It is also used in the polymer industry as a plasticizer, and in the chemical industry for the production of monomers and other organic compounds. Additionally, it has potential uses in the sensor and semiconductor industries.

What precautions should be taken when handling Diethyl allylmalonate (CAS: 2049-80-1)?

When handling Diethyl allylmalonate (CAS: 2049-80-1), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight and heat sources. Fume hoods should be used during handling to prevent inhalation. In case of a spill, it should be handled according to the Material Safety Data Sheet (MSDS).