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Dihydro-4,4-Dimethyl-2H-Pyran-2,6(3H)-Dione
CAS: 4160-82-1 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4160-82-1
Molecular Formula:
C7H10O3
Molecular Mass:
142.15 g/mol
Names and Synonyms:
Dihydro-4,4-Dimethyl-2H-Pyran-2,6(3H)-Dione
2H-Pyran-2,6(3H)-dione, dihydro-4,4-dimethyl-
Glutaric anhydride, 3,3-dimethyl-
Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione
3,3-Dimethylglutaric anhydride
β,β-Dimethylglutaric anhydride
3,3-Dimethylglutaric acid anhydride
NSC 2827
4,4-Dimethyldihydropyran-2,6-dione
4,4-Dimethyldihydro-2H-pyran-2,6(3H)-dione
4,4-Dimethyltetrahydropyran-2,6-dione
Identifiers:
SMILES:
CC1(C)CC(=O)OC(=O)C1
InChI:
InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3
Key Properties
Melting Point
123-124 °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 | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.06299418 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 |
| LogP | 0.8762 | RDKit |
| Molar Refractivity | 34.11399999999999 | RDKit |
