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Dimethylmaleic Anhydride
CAS: 766-39-2 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-39-2
Molecular Formula:
C6H6O3
Molecular Weight:
126.11099999999998 g/mol
Names and Synonyms:
Dimethylmaleic Anhydride
2,5-Furandione, 3,4-dimethyl-
Maleic anhydride, dimethyl-
Pyrocinchonic anhydride
3,4-Dimethyl-2,5-furandione
2,3-Dimethylmaleic anhydride
Dimethylmaleic anhydride
Dimethylmaleic acid anhydride
NSC 92512
2,3-Dimethylmalonic anhydride
Identifiers:
SMILES:
CC1=C(C)C(=O)OC1=O
InChI:
InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.11 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 223 °C None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C(=C1C)C None | Legacy Database |
| cas-density | 1.107 g/cm3 @ Temp: 100 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MFGALGYVFGDXIX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96 °C None | Legacy Database |
| cas-name | Dimethylmaleic anhydride None | Legacy Database |
| LogP | 0.4062 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.472999999999992 | RDKit |
