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Methyl Coumalate
CAS: 6018-41-3 | C7H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6018-41-3
Molecular Formula:
C7H6O4
Molecular Weight:
154.12099999999998 g/mol
Names and Synonyms:
Methyl Coumalate
2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester
Glutaconic acid, 4-(hydroxymethylene)-, δ-lactone, methyl ester
Coumalic acid methyl ester
Methyl coumalate
5-(Carbomethoxy)-2-pyrone
Methyl 2-oxo-2H-pyran-5-carboxylate
Methyl 2-pyrone-5-carboxylate
Methyl cumalate
Cumalic acid methyl ester
5-(Methoxycarbonyl)-2-pyrone
NSC 137387
NSC 34627
Identifiers:
SMILES:
COC(=O)c1ccc(=O)oc1
InChI:
InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.12099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.026608672 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| Physical Properties | LogP | 0.4263999999999999 | RDKit |
| molecular_mass | 154.12 g/mol | Legacy Database | |
| cas-canonical-smile | O=C1OC=C(C=C1)C(=O)OC | Legacy Database | |
| cas-inchi | InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HHWWWZQYHPFCBY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 73-74 °C | Legacy Database | |
| cas-name | Methyl coumalate | Legacy Database | |
| Molar | Molar Refractivity | 36.3175 | RDKit |
