Back to Search
2-Acetyl-1-Tetralone
CAS: 17216-08-9 | C12H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17216-08-9
Molecular Formula:
C12H12O2
Molecular Mass:
188.23 g/mol
Names and Synonyms:
2-Acetyl-1-Tetralone
1(2H)-Naphthalenone, 2-acetyl-3,4-dihydro-
2′-Acetonaphthone, 1′,2′,3′,4′-tetrahydro-1′-oxo-
2-Acetyl-3,4-dihydro-1(2H)-naphthalenone
2-Acetyl-1-tetralone
2-Acetyltetralone
2-Acetyl-1,2,3,4-tetrahydronaphthalen-1-one
2-Acetyl-3,4-dihydro-2H-naphthalen-1-one
Identifiers:
SMILES:
CC(=O)C1CCc2ccccc2C1=O
InChI:
InChI=1S/C12H12O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5,10H,6-7H2,1H3
Key Properties
Melting Point
56 °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 | 188.23 g/mol | CAS Common Chemistry |
| 188.226 g/mol | RDKit | |
| 188.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2CCC1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5,10H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSELJBOMYPMBNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2-Acetyl-1-tetralone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0207 | RDKit |
| Molar Refractivity | 53.26450000000003 | RDKit |
