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Methyl 4,6-Dimethyl-2-Oxo-2H-Pyran-5-Carboxylate
CAS: 41264-06-6 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41264-06-6
Molecular Formula:
C9H10O4
Molecular Mass:
182.17 g/mol
Names and Synonyms:
Methyl 4,6-Dimethyl-2-Oxo-2H-Pyran-5-Carboxylate
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
Methyl 4,6-dimethyl-2-pyrone-5-carboxylate
Isodehydroacetic acid methyl ester
Methyl isodehydroacetate
2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1c(C)cc(=O)oc1C
InChI:
InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3
Key Properties
Boiling Point
150-160 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
67 °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 | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Boiling Point | 150-160 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=C(C(=O)OC)C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLYBFLKIZIACQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| LogP | 1.04324 | RDKit |
| Molar Refractivity | 45.79150000000001 | RDKit |
