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Molecule
2-Methyl-1-Tetralone
CAS: 1590-08-5 · C11H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1590-08-5
- Molecular Formula
- C11H12O
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
1590-08-5
SMILES
CC1CCc2ccccc2C1=O
InChI Key
GANIBVZSZGNMNB-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3
Names and Synonyms
- 2-Methyl-1-Tetralone Synonym
- 1(2H)-Naphthalenone, 3,4-dihydro-2-methyl- Synonym
- 3,4-Dihydro-2-methyl-1(2H)-naphthalenone Synonym
- 2-Methyl-1-tetralone Synonym
- 1-Oxo-2-methyl-1,2,3,4-tetrahydronaphthalene Synonym
- 2-Methyl-α-tetralone Synonym
- 2-Methyl-3,4-dihydro-2H-naphthalen-1-one Synonym
- 2-Methyl-1,2,3,4-tetrahydronaphthalen-1-one Synonym
- 2-Methyl-3,4-dihydronaphthalen-1(2H)-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=C1C=2C=CC=CC2CCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GANIBVZSZGNMNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-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 | 2.451600000000001 | RDKit |
| 2.4516 | RDKit | |
| 2.38 | chempirical lib | |
| Molar Refractivity | 48.25750000000003 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 | 135-137 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
