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Molecule
1-Methyl-7-Methoxy-2-Tetralone
CAS: 1204-23-5 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1204-23-5
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
1204-23-5
SMILES
COc1ccc2c(c1)C(C)C(=O)CC2
InChI Key
DYIWPPSNJSVFED-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-8-11-7-10(14-2)5-3-9(11)4-6-12(8)13/h3,5,7-8H,4,6H2,1-2H3
Names and Synonyms
- 1-Methyl-7-Methoxy-2-Tetralone Synonym
- 2(1H)-Naphthalenone, 3,4-dihydro-7-methoxy-1-methyl- Synonym
- 3,4-Dihydro-7-methoxy-1-methyl-2(1H)-naphthalenone Synonym
- 1-Methyl-7-methoxy-2-tetralone Synonym
- 1-Methyl-7-methoxy-3,4-dihydro-2(1H)-naphthalenone Synonym
- 7-Methoxy-1-methyl-2-tetralone Synonym
- 1-Methyl-7-methoxy-β-tetralone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999993 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2=CC=C(OC)C=C2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-8-11-7-10(14-2)5-3-9(11)4-6-12(8)13/h3,5,7-8H,4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYIWPPSNJSVFED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-7-methoxy-2-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 | 26.3 Ų | RDKit |
| LogP | 2.314 | RDKit |
| 2.48 | chempirical lib | |
| Molar Refractivity | 54.73700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 190.099379688 g/mol | RDKit |
| Boiling Point | 125-126 °C @ 0.8 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
