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Molecule
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
Identifiers
CAS Registry Number
21422-04-8
SMILES
CC(C)=CCc1cc2ccc(=O)oc2cc1O
InChI Key
FIDUIAPDSKSUGO-UHFFFAOYSA-N
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
Names and Synonyms
- Demethylsuberosin Synonym
- 2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-buten-1-yl)- Synonym
- Coumarin, 7-hydroxy-6-(3-methyl-2-butenyl)- Synonym
- 2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)- Synonym
- 7-Hydroxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one Synonym
- 7-Demethylsuberosin Synonym
- 6-(Dimethylallyl)umbelliferone Synonym
- Demethylsuberosin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.26299999999998 g/mol | RDKit | |
| 230.263 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 3.007300000000002 | RDKit |
| 3.0073 | RDKit | |
| Molar Refractivity | 67.28380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 230.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 230.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O3.
