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Molecule
Dihydro-4,4-Dimethyl-2H-Pyran-2,6(3H)-Dione
CAS: 4160-82-1 · C7H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4160-82-1
- Molecular Formula
- C7H10O3
- Molecular Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
4160-82-1
SMILES
CC1(C)CC(=O)OC(=O)C1
InChI Key
HIJQFTSZBHDYKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3
Names and Synonyms
- Dihydro-4,4-Dimethyl-2H-Pyran-2,6(3H)-Dione Systematic Name
- 2H-Pyran-2,6(3H)-dione, dihydro-4,4-dimethyl- Synonym
- Glutaric anhydride, 3,3-dimethyl- Synonym
- Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione Synonym
- 3,3-Dimethylglutaric anhydride Synonym
- β,β-Dimethylglutaric anhydride Synonym
- 3,3-Dimethylglutaric acid anhydride Synonym
- NSC 2827 Synonym
- 4,4-Dimethyldihydropyran-2,6-dione Synonym
- 4,4-Dimethyldihydro-2H-pyran-2,6(3H)-dione Synonym
- 4,4-Dimethyltetrahydropyran-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.154 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HIJQFTSZBHDYKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.8762 | RDKit |
| Molar Refractivity | 34.11399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 142.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 142.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O3.
