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Diethyl-2-butenedioate

Catalog Number
ACM141059-1
CAS Number
141-05-9
Product Name
Diethyl-2-butenedioate
Structure
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
1
EC Number
205-451-9;615-281-0
Exact Mass
172.073559g/mol
Formal Charge
0
Heavy Atom Count
12
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
6
UNII
G81WQB56OL
Vapor Pressure
0.11 mmHg
XLogP3
0.9
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