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Molecule
Umbelliferone
CAS: 93-35-6 · C9H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-35-6
- Molecular Formula
- C9H6O3
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
93-35-6
SMILES
O=c1ccc2ccc(O)cc2o1
InChI Key
ORHBXUUXSCNDEV-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Names and Synonyms
- Umbelliferone Synonym
- 2H-1-Benzopyran-2-one, 7-hydroxy- Synonym
- Coumarin, 7-hydroxy- Synonym
- 7-Hydroxy-2H-1-benzopyran-2-one Synonym
- Hydrangine Synonym
- 7-Hydroxycoumarin Synonym
- 7-Oxycoumarin Synonym
- Skimmetin Synonym
- Skimmetine Synonym
- Umbelliferone Synonym
- Hydrangin Synonym
- Umbelliferon Synonym
- 7-Hydroxy-2-chromenone Synonym
- 7-Hydroxy-2H-chromen-2-one Synonym
- NSC 19790 Synonym
- 7-Hydroxylcoumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999998 g/mol | RDKit | |
| 162.144 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Umbelliferone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230.5 °C | CAS Common Chemistry |
| Name | Umbelliferone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4986 | RDKit |
| Molar Refractivity | 44.148800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.031694052 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 = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O3.
