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4-Methylumbelliferone
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
Names and Synonyms:
4-Methylumbelliferone
2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-
Coumarin, 7-hydroxy-4-methyl-
Umbelliferone, 4-methyl-
7-Hydroxy-4-methyl-2H-1-benzopyran-2-one
7-Hydroxy-4-methylcoumarin
Hymecromone
LM 94
4-Methyl-7-hydroxycoumarin
β-Methylumbelliferone
4-Methylumbelliferone
7-Hydroxy-4-methyl-2-oxo-3-chromene
Imecromone
Cantabiline
Bilcolic
Bilicante
Cantabilin
Eurogale
Medilla
Omega 127
Mendiaxon
Pilot 447
Coumarin 4
Cholestil
4-MU
Coumarin 456
7-Hydroxy-4-methyl-2-chromenone
Cholonerton
Cholspasmin
Himecol
Cumarote C
Biliton H
NSC 19026
NSC 9408
7-Hydroxy-4-methyl-2H-chromen-2-one
7-Hydroxy-4-methyl-2H-chomen-2-one
7-Hydroxyl-4-methylcoumarine
7-Hydroxy-4-methylbenzopyran-2-one
Odeston
7-Hydroxy-4-methyl-2H-chromen-2-on
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(O)ccc12
InChI:
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Key Properties
Melting Point
195.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| 176.047344116 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 |
| LogP | 1.8070199999999998 | RDKit |
| Molar Refractivity | 48.885800000000025 | RDKit |
