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Molecule
6-Methylcoumarin
CAS: 92-48-8 · C10H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-48-8
- Molecular Formula
- C10H8O2
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
92-48-8
SMILES
Cc1ccc2oc(=O)ccc2c1
InChI Key
FXFYOPQLGGEACP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
Names and Synonyms
- 6-Methylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 6-methyl- Synonym
- Coumarin, 6-methyl- Synonym
- 6-Methyl-2H-1-benzopyran-2-one Synonym
- 6-MC Synonym
- 6-Methylbenzopyrone Synonym
- 6-Methylcoumarin Synonym
- 6-Methylcoumarinic anhydride Synonym
- Toncarine Synonym
- NSC 5870 Synonym
- 6-Methyl-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.172 g/mol | RDKit | |
| Boiling Point | 304 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC(=CC2C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXFYOPQLGGEACP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | 6-Methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.10142 | RDKit |
| 2.1014 | RDKit | |
| Molar Refractivity | 47.22100000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 160.052429496 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 = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O2.
