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Demethylsuberosin
CAS: 21422-04-8 | C14H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21422-04-8
Molecular Formula:
C14H14O3
Molecular Mass:
230.26 g/mol
Names and Synonyms:
Demethylsuberosin
2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-buten-1-yl)-
Coumarin, 7-hydroxy-6-(3-methyl-2-butenyl)-
2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-
7-Hydroxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one
7-Demethylsuberosin
6-(Dimethylallyl)umbelliferone
Demethylsuberosin
Identifiers:
SMILES:
CC(C)=CCc1cc2ccc(=O)oc2cc1O
InChI:
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
Key Properties
Melting Point
133.5-134.0 °C @ Solvent: Benzene
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 | 230.26 g/mol | CAS Common Chemistry |
| 230.26299999999998 g/mol | RDKit | |
| 230.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIDUIAPDSKSUGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5-134.0 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Demethylsuberosin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 3.007300000000002 | RDKit |
| Molar Refractivity | 67.28380000000001 | RDKit |
