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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
Names and Synonyms:
Citropten
2H-1-Benzopyran-2-one, 5,7-dimethoxy-
Citropten
Coumarin, 5,7-dimethoxy-
5,7-Dimethoxy-2H-1-benzopyran-2-one
Citroptene
5,7-Dimethoxycoumarin
Limetin
Limettin
Citraptene
NSC 102793
NSC 217987
5,7-Dimethoxy-2H-chromen-2-one
Ciproten
5,7-Dimethoxy-2H-benzopyran-2-one
Identifiers:
SMILES:
COc1cc(OC)c2ccc(=O)oc2c1
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
Key Properties
Melting Point
149 °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 | 206.20 g/mol | CAS Common Chemistry |
| 206.19699999999997 g/mol | RDKit | |
| 206.0579088 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 |
| LogP | 1.8102 | RDKit |
| Molar Refractivity | 55.588000000000015 | RDKit |
