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Molecule
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 Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
766-39-2
SMILES
CC1=C(C)C(=O)OC1=O
InChI Key
MFGALGYVFGDXIX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3
Names and Synonyms
- Dimethylmaleic Anhydride Synonym
- 2,5-Furandione, 3,4-dimethyl- Synonym
- Maleic anhydride, dimethyl- Synonym
- Pyrocinchonic anhydride Synonym
- 3,4-Dimethyl-2,5-furandione Synonym
- 2,3-Dimethylmaleic anhydride Synonym
- Dimethylmaleic anhydride Synonym
- Dimethylmaleic acid anhydride Synonym
- NSC 92512 Synonym
- 2,3-Dimethylmalonic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.107 g/cm3 @ 100 °C | CAS Common Chemistry | |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFGALGYVFGDXIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | Dimethylmaleic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.4062 | RDKit |
| Molar Refractivity | 29.472999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 126.031694052 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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Quick conversion
MW = 126.11 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
