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Molecule
4-Methylesculetin
CAS: 529-84-0 · C10H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 529-84-0
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
529-84-0
SMILES
Cc1cc(=O)oc2cc(O)c(O)cc12
InChI Key
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
Names and Synonyms
- 4-Methylesculetin Synonym
- 4-Methylesculetol Synonym
- NSC 11828 Synonym
- NSC 688807 Synonym
- 2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl- Synonym
- Coumarin, 6,7-dihydroxy-4-methyl- Synonym
- Esculetin, 4-methyl- Synonym
- 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methylesculetin Synonym
- 4-Methyl-6,7-dihydroxycoumarin Synonym
- 4-Methylaesculetin Synonym
- 6,7-Dihydroxy-4-methylcoumarin Synonym
- Methylesculetin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C(O)=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVOJTUXGYQVLAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | 4-Methylesculetin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 1.5126199999999996 | RDKit |
| 1.5126 | RDKit | |
| Molar Refractivity | 50.55060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 192.042258736 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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140
120
100
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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 = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
