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6-Methylcoumarin
CAS: 92-48-8 | C10H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-48-8
Molecular Formula:
C10H8O2
Molecular Mass:
160.17 g/mol
Names and Synonyms:
6-Methylcoumarin
2H-1-Benzopyran-2-one, 6-methyl-
Coumarin, 6-methyl-
6-Methyl-2H-1-benzopyran-2-one
6-MC
6-Methylbenzopyrone
6-Methylcoumarin
6-Methylcoumarinic anhydride
Toncarine
NSC 5870
6-Methyl-2H-chromen-2-one
Identifiers:
SMILES:
Cc1ccc2oc(=O)ccc2c1
InChI:
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
Key Properties
Boiling Point
304 °C
CAS Common Chemistry
Melting Point
76.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.172 g/mol | RDKit | |
| 160.052429496 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 |
| Molar Refractivity | 47.22100000000001 | RDKit |
