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Molecule
Diallyl Maleate
CAS: 999-21-3 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 999-21-3
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
999-21-3
SMILES
C=CCOC(=O)/C=CC(=O)OCC=C
InChI Key
ZPOLOEWJWXZUSP-WAYWQWQTSA-N
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-
Names and Synonyms
- Diallyl Maleate Synonym
- 2-Butenedioic acid (2Z)-, 1,4-di-2-propen-1-yl ester Synonym
- Maleic acid, diallyl ester Synonym
- 2-Butenedioic acid (Z)-, di-2-propenyl ester Synonym
- 2-Butenedioic acid (2Z)-, di-2-propenyl ester Synonym
- Diallyl maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999994 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0773 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.001 | RDKit |
| Molar Refractivity | 51.45200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 196.20 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
