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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 Weight:
142.15399999999997 g/mol
Names and Synonyms:
Dihydro-4,4-Dimethyl-2H-Pyran-2,6(3H)-Dione
4,4-Dimethyltetrahydropyran-2,6-dione
4,4-Dimethyldihydro-2H-pyran-2,6(3H)-dione
4,4-Dimethyldihydropyran-2,6-dione
NSC 2827
3,3-Dimethylglutaric acid anhydride
β,β-Dimethylglutaric anhydride
3,3-Dimethylglutaric anhydride
Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione
Glutaric anhydride, 3,3-dimethyl-
2H-Pyran-2,6(3H)-dione, dihydro-4,4-dimethyl-
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
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 |
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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 | 142.15 g/mol | Legacy Database |
cas-canonical-smile | O=C1OC(=O)CC(C)(C)C1 None | Legacy Database |
cas-inchi | InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=HIJQFTSZBHDYKW-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 123-124 °C None | Legacy Database |
cas-name | Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione None | Legacy Database |
LogP | 0.8762 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.15399999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 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 | 34.11399999999999 | RDKit |