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Molecule
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 Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
17347-61-4
SMILES
CC1(C)CC(=O)OC1=O
InChI Key
ACJPFLIEHGFXGP-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3
Names and Synonyms
- 2,2-Dimethylsuccinic Anhydride Synonym
- 2,5-Furandione, dihydro-3,3-dimethyl- Synonym
- Succinic anhydride, 2,2-dimethyl- Synonym
- Succinic anhydride, α,α-dimethyl- Synonym
- Dihydro-3,3-dimethyl-2,5-furandione Synonym
- α,α-Dimethylsuccinic anhydride Synonym
- 2,2-Dimethylsuccinic anhydride Synonym
- 3,4-Dihydro-3,3-dimethylfuran-2,5-dione Synonym
- 3,3-Dimethyl-3,4-dihydro-2,5-furandione Synonym
- 3,3-Dimethyldihydrofuran-2,5-dione Synonym
- 3,3-Dimethyltetrahydrofuran-2,5-dione Synonym
- 3,3-Dimethyloxolane-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.127 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACJPFLIEHGFXGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethylsuccinic 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 | 0.4861 | RDKit |
| Molar Refractivity | 29.496999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 128.047344116 g/mol | RDKit |
| Boiling Point | 102-103 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
