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Molecule
2-Acetyl-1-Tetralone
CAS: 17216-08-9 · C12H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17216-08-9
- Molecular Formula
- C12H12O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
17216-08-9
SMILES
CC(=O)C1CCc2ccccc2C1=O
InChI Key
BSELJBOMYPMBNL-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Acetyl-1-Tetralone Synonym
- 1(2H)-Naphthalenone, 2-acetyl-3,4-dihydro- Synonym
- 2′-Acetonaphthone, 1′,2′,3′,4′-tetrahydro-1′-oxo- Synonym
- 2-Acetyl-3,4-dihydro-1(2H)-naphthalenone Synonym
- 2-Acetyl-1-tetralone Synonym
- 2-Acetyltetralone Synonym
- 2-Acetyl-1,2,3,4-tetrahydronaphthalen-1-one Synonym
- 2-Acetyl-3,4-dihydro-2H-naphthalen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.226 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 |
| 2.18 | chempirical lib | |
| Molar Refractivity | 53.26450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 188.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O2.
