Back to Search
Molecule
Dihydro-4-Methyl-2H-Pyran-2,6(3H)-Dione
CAS: 4166-53-4 · C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4166-53-4
- Molecular Formula
- C6H8O3
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
4166-53-4
SMILES
CC1CC(=O)OC(=O)C1
InChI Key
MGICRVTUCPFQQZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3
Names and Synonyms
- Dihydro-4-Methyl-2H-Pyran-2,6(3H)-Dione Systematic Name
- 2H-Pyran-2,6(3H)-dione, dihydro-4-methyl- Synonym
- Glutaric anhydride, 3-methyl- Synonym
- Dihydro-4-methyl-2H-pyran-2,6(3H)-dione Synonym
- β-Methylglutaric anhydride Synonym
- 3-Methylglutaric anhydride Synonym
- β-Methylglutaryl anhydride Synonym
- 4-Methyltetrahydropyran-2,6-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 | |
| Boiling Point | 276-278 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)CC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGICRVTUCPFQQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | Dihydro-4-methyl-2H-pyran-2,6(3H)-dione | 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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
