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Molecule
Methylsuccinic Anhydride
CAS: 4100-80-5 · C5H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4100-80-5
- Molecular Formula
- C5H6O3
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
4100-80-5
SMILES
CC1CC(=O)OC1=O
InChI Key
DFATXMYLKPCSCX-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
Names and Synonyms
- Methylsuccinic Anhydride Common Name
- 2,5-Furandione, dihydro-3-methyl- Synonym
- Pyrotartaric anhydride Synonym
- Succinic anhydride, methyl- Synonym
- Dihydro-3-methyl-2,5-furandione Synonym
- Methylsuccinic anhydride Synonym
- 2-Methylsuccinic anhydride Synonym
- α-Methylsuccinic anhydride Synonym
- 2-Methylbutanedioic anhydride Synonym
- NSC 65437 Synonym
- Methyldihydrofuran-2,5-dione Synonym
- 3-Methyldihydrofuran-2,5-dione Synonym
- 3-Methyloxolane-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.09999999999998 g/mol | RDKit | |
| 114.1 g/mol | RDKit | |
| Boiling Point | 239 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFATXMYLKPCSCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | Methylsuccinic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.09599999999999997 | RDKit |
| 0.096 | RDKit | |
| Molar Refractivity | 24.87999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 114.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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 = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O3.
