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Molecule
7-Methoxy-2-Tetralone
CAS: 4133-34-0 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4133-34-0
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
4133-34-0
SMILES
COc1ccc2c(c1)CC(=O)CC2
InChI Key
XEAPZXNZOJGVCZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
Names and Synonyms
- 7-Methoxy-2-Tetralone Systematic Name
- 2(1H)-Naphthalenone, 3,4-dihydro-7-methoxy- Synonym
- 3,4-Dihydro-7-methoxy-2(1H)-naphthalenone Synonym
- 7-Methoxy-2-tetralone Synonym
- 7-Methoxy-β-tetralone Synonym
- 7-Methoxy-3,4-dihydro-1H-naphthalen-2-one Synonym
- 7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-one Synonym
- 7-Methoxy-3,4-dihydronaphthalen-2(1H)-one Synonym
- 7-Methoxy-2-tetralinone 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=C1CC2=CC(OC)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XEAPZXNZOJGVCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23-24 °C | CAS Common Chemistry |
| Name | 7-Methoxy-2-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 | 1.753 | RDKit |
| Molar Refractivity | 50.026000000000025 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 | 123-125 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
