Back to Search
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
Names and Synonyms:
Methylsuccinic Anhydride
2,5-Furandione, dihydro-3-methyl-
Pyrotartaric anhydride
Succinic anhydride, methyl-
Dihydro-3-methyl-2,5-furandione
Methylsuccinic anhydride
2-Methylsuccinic anhydride
α-Methylsuccinic anhydride
2-Methylbutanedioic anhydride
NSC 65437
Methyldihydrofuran-2,5-dione
3-Methyldihydrofuran-2,5-dione
3-Methyloxolane-2,5-dione
Identifiers:
SMILES:
CC1CC(=O)OC1=O
InChI:
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
Key Properties
Boiling Point
239 °C
CAS Common Chemistry
Melting Point
34 °C
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 | 114.10 g/mol | CAS Common Chemistry |
| 114.09999999999998 g/mol | RDKit | |
| 114.031694052 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 |
| LogP | 0.09599999999999997 | RDKit |
| Molar Refractivity | 24.87999999999999 | RDKit |
