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Molecule
7-Ethoxycoumarin
CAS: 31005-02-4 · C11H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31005-02-4
- Molecular Formula
- C11H10O3
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
31005-02-4
SMILES
CCOc1ccc2ccc(=O)oc2c1
InChI Key
LIFAQMGORKPVDH-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
Names and Synonyms
- 7-Ethoxycoumarin Synonym
- 2H-1-Benzopyran-2-one, 7-ethoxy- Synonym
- Coumarin, 7-ethoxy- Synonym
- 7-Ethoxy-2H-1-benzopyran-2-one Synonym
- 7-Ethoxycoumarin Synonym
- Ethylumbelliferone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999995 g/mol | RDKit | |
| 190.198 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OCC)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIFAQMGORKPVDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 7-Ethoxycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 2.1917 | RDKit |
| Molar Refractivity | 53.65300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 190.06299418 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
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MW = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O3.
