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2,2-Dimethylsuccinic Anhydride
CAS: 17347-61-4 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17347-61-4
Molecular Formula:
C6H8O3
Molecular Weight:
128.12699999999998 g/mol
Names and Synonyms:
2,2-Dimethylsuccinic Anhydride
2,5-Furandione, dihydro-3,3-dimethyl-
Succinic anhydride, 2,2-dimethyl-
Succinic anhydride, α,α-dimethyl-
Dihydro-3,3-dimethyl-2,5-furandione
α,α-Dimethylsuccinic anhydride
2,2-Dimethylsuccinic anhydride
3,4-Dihydro-3,3-dimethylfuran-2,5-dione
3,3-Dimethyl-3,4-dihydro-2,5-furandione
3,3-Dimethyldihydrofuran-2,5-dione
3,3-Dimethyltetrahydrofuran-2,5-dione
3,3-Dimethyloxolane-2,5-dione
Identifiers:
SMILES:
CC1(C)CC(=O)OC1=O
InChI:
InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3
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 | 128.13 g/mol | Legacy Database |
| cas-boiling-point | 102-103 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C(C)(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ACJPFLIEHGFXGP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Dimethylsuccinic anhydride None | Legacy Database |
| LogP | 0.4861 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.047344116 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 | 29.496999999999986 | RDKit |
