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Molecule
Citropten
CAS: 487-06-9 · C11H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 487-06-9
- Molecular Formula
- C11H10O4
- Molecular Mass
- 206.20 g/mol
Identifiers
CAS Registry Number
487-06-9
SMILES
COc1cc(OC)c2ccc(=O)oc2c1
InChI Key
NXJCRELRQHZBQA-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
Names and Synonyms
- Citropten Synonym
- 2H-1-Benzopyran-2-one, 5,7-dimethoxy- Synonym
- Citropten Synonym
- Coumarin, 5,7-dimethoxy- Synonym
- 5,7-Dimethoxy-2H-1-benzopyran-2-one Synonym
- Citroptene Synonym
- 5,7-Dimethoxycoumarin Synonym
- Limetin Synonym
- Limettin Synonym
- Citraptene Synonym
- NSC 102793 Synonym
- NSC 217987 Synonym
- 5,7-Dimethoxy-2H-chromen-2-one Synonym
- Ciproten Synonym
- 5,7-Dimethoxy-2H-benzopyran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.20 g/mol | CAS Common Chemistry |
| 206.19699999999997 g/mol | RDKit | |
| 206.197 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citropten | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC(OC)=CC(OC)=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXJCRELRQHZBQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 5,7-Dimethoxycoumarin | CAS Common Chemistry |
| Citropten | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.67 Ų | RDKit |
| 44.76 Ų | chempirical lib | |
| LogP | 1.8102 | RDKit |
| Molar Refractivity | 55.588000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 206.0579088 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 = 206.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O4.
