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Diethyl Maleate
CAS: 141-05-9 | C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-05-9
Molecular Formula:
C8H12O4
Molecular Mass:
172.18 g/mol
Names and Synonyms:
Diethyl Maleate
2-Butenedioic acid (2Z)-, 1,4-diethyl ester
Maleic acid, diethyl ester
2-Butenedioic acid (Z)-, diethyl ester
2-Butenedioic acid (2Z)-, diethyl ester
Diethyl maleate
Ethyl maleate
Diethyl (Z)-2-butenedioate
Staflex DEM
(2Z)-2-Butenedioic acid diethyl ester
Maleinic acid diethyl ester
(Z)-2-Butenedioic acid diethyl ester
Identifiers:
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-
Key Properties
Boiling Point
223 °C
CAS Common Chemistry
Melting Point
-8.8 °C
CAS Common Chemistry
Density
1.07 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999995 g/mol | RDKit | |
| 172.073558864 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0690 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_maleate | CAS Common Chemistry |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=IEPRKVQEAMIZSS-WAYWQWQTSA-N | CAS Common Chemistry |
| Melting Point | -8.8 °C | CAS Common Chemistry |
| Name | Diethyl maleate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.6688 | RDKit |
| Molar Refractivity | 42.40600000000002 | RDKit |
