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Molecule
Aesculetin
CAS: 305-01-1 · C9H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 305-01-1
- Molecular Formula
- C9H6O4
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
305-01-1
SMILES
O=c1ccc2cc(O)c(O)cc2o1
InChI Key
ILEDWLMCKZNDJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Names and Synonyms
- Aesculetin Synonym
- 2H-1-Benzopyran-2-one, 6,7-dihydroxy- Synonym
- Coumarin, 6,7-dihydroxy- Synonym
- Esculetin Synonym
- 6,7-Dihydroxy-2H-1-benzopyran-2-one Synonym
- Cichorigenin Synonym
- Cichoriin aglycon Synonym
- 6,7-Dihydroxycoumarin Synonym
- Esculetol Synonym
- Esculin aglycon Synonym
- Aesculetin Synonym
- Asculetine Synonym
- NSC 26428 Synonym
- 6,7-Dihydroxy-2-benzopyrone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.143 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.56 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aesculetin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C(O)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276 °C | CAS Common Chemistry |
| Name | Esculetin | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.2042 | RDKit |
| Molar Refractivity | 45.81360000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
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 = 178.14 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O4.
