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4-Methylumbelliferyl Acetate
CAS: 2747-05-9 | C12H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2747-05-9
Molecular Formula:
C12H10O4
Molecular Mass:
218.21 g/mol
Names and Synonyms:
4-Methylumbelliferyl Acetate
2H-1-Benzopyran-2-one, 7-(acetyloxy)-4-methyl-
Coumarin, 7-hydroxy-4-methyl-, acetate
Umbelliferone, 4-methyl-, acetate
7-(Acetyloxy)-4-methyl-2H-1-benzopyran-2-one
4-Methylumbelliferone acetate
7-Acetoxy-4-methylcoumarin
β-Methylumbelliferone acetate
7-Hydroxy-4-methylcoumarin acetate
4-Methyl-7-acetoxycoumarin
4-Methylumbelliferone 7-acetate
7-(Acetyloxy)-4-methylcoumarin
4-Methylumbelliferyl acetate
NSC 1059
NSC 31658
NSC 44763
NSC 688806
(4-Methyl-2-oxochromen-7-yl) acetate
Identifiers:
SMILES:
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChI:
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
Key Properties
Melting Point
150 °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 | 218.21 g/mol | CAS Common Chemistry |
| 218.20799999999997 g/mol | RDKit | |
| 218.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXVZGASCDAGAPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| LogP | 2.02672 | RDKit |
| Molar Refractivity | 58.53000000000002 | RDKit |
