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Molecule
7-Methyl-1-Tetralone
CAS: 22009-37-6 · C11H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22009-37-6
- Molecular Formula
- C11H12O
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
22009-37-6
SMILES
Cc1ccc2c(c1)C(=O)CCC2
InChI Key
GGMYZZBVIWUXEC-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c1-8-5-6-9-3-2-4-11(12)10(9)7-8/h5-7H,2-4H2,1H3
Names and Synonyms
- 7-Methyl-1-Tetralone Systematic Name
- 1(2H)-Naphthalenone, 3,4-dihydro-7-methyl- Synonym
- 3,4-Dihydro-7-methyl-1(2H)-naphthalenone Synonym
- 7-Methyl-1-tetralone Synonym
- 7-Methyltetralone Synonym
- 7-Methyl-α-tetralone Synonym
- NSC 115847 Synonym
- 7-Methyl-3,4-dihydronaphthalen-1(2H)-one Synonym
- 7-Methyltetralin-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.21599999999995 g/mol | RDKit | |
| 160.216 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(=CC=C2CCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c1-8-5-6-9-3-2-4-11(12)10(9)7-8/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGMYZZBVIWUXEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | 7-Methyl-1-tetralone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5140200000000004 | RDKit |
| 2.514 | RDKit | |
| 2.38 | chempirical lib | |
| Molar Refractivity | 48.447500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 160.088815004 g/mol | RDKit |
| Boiling Point | 143-145 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 160.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O.
