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3-Acetylcoumarin
CAS: 3949-36-8 | C11H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3949-36-8
Molecular Formula:
C11H8O3
Molecular Mass:
188.18 g/mol
Names and Synonyms:
3-Acetylcoumarin
2H-1-Benzopyran-2-one, 3-acetyl-
Coumarin, 3-acetyl-
3-Acetyl-2H-1-benzopyran-2-one
3-Acetylcoumarin
3-Acetylbenzopyran-2-one
NSC 31678
3-Acetyl-2H-chromen-2-one
3-Acetyl-chromen-2-one
3-Acetylchromen-2-one
Identifiers:
SMILES:
CC(=O)c1cc2ccccc2oc1=O
InChI:
InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
Key Properties
Melting Point
276-278 °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 | 188.18 g/mol | CAS Common Chemistry |
| 188.18199999999996 g/mol | RDKit | |
| 188.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Acetylcoumarin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C=C1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSPIFKKOBWYOEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-278 °C | CAS Common Chemistry |
| Name | 3-Acetylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 1.9956 | RDKit |
| Molar Refractivity | 52.488500000000016 | RDKit |
