CAS 141-05-9 Diethyl-2-butenedioate - Materials / Alfa Chemistry

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Diethyl-2-butenedioate

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Catalog Number

ACM141059-1

CAS Number

141-05-9

Product Name

Diethyl-2-butenedioate

Category

Polymers; Plasticizers

Description

Liquid;Liquid

IUPAC Name

diethyl (Z)-but-2-enedioate

Molecular Weight

172.18g/mol

Molecular Formula

C8H12O4

Canonical SMILES

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

InChI

InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-

InChI Key

IEPRKVQEAMIZSS-WAYWQWQTSA-N

Boiling Point

218.5 °C

Melting Point

-3.65 °C;1-2°C

Solubility

0.08 M

Application

Diethyl-2-butenedioate primarily serves as an important intermediate in organic synthesis. This colorless liquid, with a boiling point of 225°C, is known for its role in cycloaddition reactions, particularly as a dienophile in Diels-Alder-type reactions. While it is insoluble in water, it readily dissolves in ethanol and ether. Although its fruity, banana-citrus aroma makes it distinct, regulatory restrictions in places like the EU have limited its use in fragrances due to potential sensitization. Beyond its synthetic applications, Diethyl-2-butenedioate has been studied for its biological activity, notably its ability to modulate glutathione levels and affect cancer-related pathways, making it a compound of interest in biochemical research.

Complexity

164

Covalently-Bonded Unit Count

EC Number

205-451-9;615-281-0

Exact Mass

172.073559g/mol

Formal Charge

Heavy Atom Count

MeSH Entry Terms

diethyl maleate;diethyl maleic acid diester;diethylmaleate;ethyl hydrogen maleate;ethyl maleate;maleic acid diethyl ester;maleic acid, ethyl ester;monoethyl maleate

Monoisotopic Mass

172.073559g/mol

NSC Number

8394

Rotatable Bond Count

UNII

G81WQB56OL

Vapor Pressure

0.11 mmHg

XLogP3

0.9

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