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Diethyl maleate

Catalog Number
ACM141059-2
CAS Number
141-05-9
Product Name
Diethyl maleate
Structure
Category
Plastic Additives; Polymers; Plasticizers
Synonyms
Maleic acid diethyl ester
Description
Liquid;Liquid
IUPAC Name
Diethyl (Z)-but-2-enedioate
Molecular Weight
172.18
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
225 °C
Melting Point
-10 °C
Flash Point
200 °F
Purity
90%+
Density
1.064 g/mL
Solubility
0.08 M
Application
Diethyl maleate serves a crucial role in the synthesis of various organic compounds, particularly as a reagent in the development of polyaspartic acid ester-based polyurea coatings. Its chemical properties make it a valuable dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. Beyond its involvement in organic chemistry, diethyl maleate is recognized for its ability to deplete glutathione, which has implications in modulating pathways associated with cancer and cell growth. Although it has a distinct fruity odor, it is not used in fragrances due to regulatory prohibitions concerning sensitization risks.
Complexity
164
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
EC Number
205-451-9;615-281-0
Exact Mass
172.07355886
Formal Charge
0
Heavy Atom Count
12
Hydrogen Bond Acceptor Count
4
Hydrogen Bond Donor Count
0
Isomeric SMILES
CCOC(=O)/C=C\C(=O)OCC
Isotope Atom Count
0
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
172.07355886
NSC Number
8394
Rotatable Bond Count
6
Topological Polar Surface Area
52.6 Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
UNII
G81WQB56OL
Vapor Pressure
0.11 mmHg
XLogP3
0.9
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