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Molecule
7-Methoxy-1-Tetralone
CAS: 6836-19-7 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6836-19-7
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
6836-19-7
SMILES
COc1ccc2c(c1)C(=O)CCC2
InChI Key
GABLTKRIYDNDIN-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
Names and Synonyms
- 7-Methoxy-1-Tetralone Systematic Name
- 1(2H)-Naphthalenone, 3,4-dihydro-7-methoxy- Synonym
- 3,4-Dihydro-7-methoxy-1(2H)-naphthalenone Synonym
- 7-Methoxy-1-tetralone Synonym
- 7-Methoxy-α-tetralone Synonym
- 7-Methoxy-3,4-dihydro-1(2H)-naphthalenone Synonym
- 7-Methoxytetralone Synonym
- 7-Methoxy-3,4-dihydro-2H-naphthalen-1-one Synonym
- NSC 97611 Synonym
- 7-Methoxy-1,2,3,4-tetrahydro-1-oxonaphthalene Synonym
- 7-Methoxy-1,2,3,4-tetrahydro-1-naphthalenone Synonym
- 7-Methoxytetralin-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999995 g/mol | RDKit | |
| 176.215 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=CC=C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GABLTKRIYDNDIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 7-Methoxy-1-tetralone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2142 | RDKit |
| 2.09 | chempirical lib | |
| Molar Refractivity | 50.262500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
| Boiling Point | 140 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
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| 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 = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
