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Molecule
Imecromone
CAS: 90-33-5 · C10H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-33-5
- Molecular Formula
- C10H8O3
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
90-33-5
SMILES
Cc1cc(=O)oc2cc(O)ccc12
InChI Key
HSHNITRMYYLLCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Names and Synonyms
- Imecromone Synonym
- Cantabiline Synonym
- Bilcolic Synonym
- Bilicante Synonym
- 4-Methylumbelliferone Synonym
- 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl- Synonym
- Coumarin, 7-hydroxy-4-methyl- Synonym
- Umbelliferone, 4-methyl- Synonym
- 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 7-Hydroxy-4-methylcoumarin Synonym
- Hymecromone Synonym
- LM 94 Synonym
- 4-Methyl-7-hydroxycoumarin Synonym
- β-Methylumbelliferone Synonym
- 4-Methylumbelliferone Synonym
- 7-Hydroxy-4-methyl-2-oxo-3-chromene Synonym
- Cantabilin Synonym
- Eurogale Synonym
- Medilla Synonym
- Omega 127 Synonym
- Mendiaxon Synonym
- Pilot 447 Synonym
- Coumarin 4 Synonym
- Cholestil Synonym
- 4-MU Synonym
- Coumarin 456 Synonym
- 7-Hydroxy-4-methyl-2-chromenone Synonym
- Cholonerton Synonym
- Cholspasmin Synonym
- Himecol Synonym
- Cumarote C Synonym
- Biliton H Synonym
- NSC 19026 Synonym
- NSC 9408 Synonym
- 7-Hydroxy-4-methyl-2H-chromen-2-one Synonym
- 7-Hydroxy-4-methyl-2H-chomen-2-one Synonym
- 7-Hydroxyl-4-methylcoumarine Synonym
- 7-Hydroxy-4-methylbenzopyran-2-one Synonym
- Odeston Synonym
- 7-Hydroxy-4-methyl-2H-chromen-2-on Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195.5 °C | CAS Common Chemistry |
| Name | 4-Methylumbelliferone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 1.8070199999999998 | RDKit |
| 1.807 | RDKit | |
| Molar Refractivity | 48.885800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 176.047344116 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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3.
