Back to Search
Molecule
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
Identifiers
CAS Registry Number
3949-36-8
SMILES
CC(=O)c1cc2ccccc2oc1=O
InChI Key
CSPIFKKOBWYOEX-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
Names and Synonyms
- 3-Acetylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 3-acetyl- Synonym
- Coumarin, 3-acetyl- Synonym
- 3-Acetyl-2H-1-benzopyran-2-one Synonym
- 3-Acetylcoumarin Synonym
- 3-Acetylbenzopyran-2-one Synonym
- NSC 31678 Synonym
- 3-Acetyl-2H-chromen-2-one Synonym
- 3-Acetyl-chromen-2-one Synonym
- 3-Acetylchromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.18199999999996 g/mol | RDKit | |
| 188.182 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 |
| 43.37 Ų | chempirical lib | |
| LogP | 1.9956 | RDKit |
| Molar Refractivity | 52.488500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 188.047344116 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
Convert
Quick conversion
MW = 188.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8O3.
