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Diallyl Maleate
CAS: 999-21-3 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
999-21-3
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Diallyl Maleate
2-Butenedioic acid (2Z)-, 1,4-di-2-propen-1-yl ester
Maleic acid, diallyl ester
2-Butenedioic acid (Z)-, di-2-propenyl ester
2-Butenedioic acid (2Z)-, di-2-propenyl ester
Diallyl maleate
Identifiers:
SMILES:
C=CCOC(=O)/C=CC(=O)OCC=C
InChI:
InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5-
Key Properties
Boiling Point
108-110 °C
CAS Common Chemistry
Density
1.08 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 | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999994 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0773 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108-110 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)C=CC(=O)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=ZPOLOEWJWXZUSP-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | Diallyl maleate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.001 | RDKit |
| Molar Refractivity | 51.45200000000002 | RDKit |
