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Molecule
Ethyl 4,6-Dimethyl-2-Oxo-2H-Pyran-5-Carboxylate
CAS: 3385-34-0 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3385-34-0
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
3385-34-0
SMILES
CCOC(=O)c1c(C)cc(=O)oc1C
InChI Key
FBPWNVQUVXSXKS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3
Names and Synonyms
- Ethyl 4,6-Dimethyl-2-Oxo-2H-Pyran-5-Carboxylate Synonym
- 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, ethyl ester Synonym
- Glutaconic acid, 4-(1-hydroxyethylidene)-3-methyl-, δ-lactone, ethyl ester Synonym
- Coumalic acid, 4,6-dimethyl-, ethyl ester Synonym
- Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate Synonym
- Ethyl isodehydroacetate Synonym
- Ethyl 4,6-dimethyl-5-coumalate Synonym
- 5-(Ethoxycarbonyl)-4,6-dimethyl-α-pyrone Synonym
- Ethyl isodehydracetate Synonym
- NSC 18911 Synonym
- NSC 602920 Synonym
- 2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1619 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 150-176 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=C(C(=O)OCC)C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBPWNVQUVXSXKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-20 °C | CAS Common Chemistry |
| Name | Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| 56.51 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 1.43334 | RDKit |
| 1.4333 | RDKit | |
| 1.43 | chempirical lib | |
| Molar Refractivity | 50.40850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 196.20 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
