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Molecule
Methyl 4,6-Dimethyl-2-Oxo-2H-Pyran-5-Carboxylate
CAS: 41264-06-6 · C9H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41264-06-6
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
41264-06-6
SMILES
COC(=O)c1c(C)cc(=O)oc1C
InChI Key
VLYBFLKIZIACQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3
Names and Synonyms
- Methyl 4,6-Dimethyl-2-Oxo-2H-Pyran-5-Carboxylate Systematic Name
- 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester Synonym
- Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate Synonym
- Methyl 4,6-dimethyl-2-pyrone-5-carboxylate Synonym
- Isodehydroacetic acid methyl ester Synonym
- Methyl isodehydroacetate Synonym
- 2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| 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 |
| 56.51 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 1.04324 | RDKit |
| 1.0432 | RDKit | |
| 1.04 | chempirical lib | |
| Molar Refractivity | 45.79150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 182.0579088 g/mol | RDKit |
| Boiling Point | 150-160 °C @ 10 Torr | CAS Common Chemistry |
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
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MW = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
