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3,4-Dihydro-5-Methoxy-2(1H)-Naphthalenone
CAS: 32940-15-1 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32940-15-1
Molecular Formula:
C11H12O2
Molecular Mass:
176.22 g/mol
Names and Synonyms:
3,4-Dihydro-5-Methoxy-2(1H)-Naphthalenone
2(1H)-Naphthalenone, 3,4-dihydro-5-methoxy-
3,4-Dihydro-5-methoxy-2(1H)-naphthalenone
5-Methoxy-2-tetralone
5-Methoxy-3,4-dihydro-2(1H)-naphthalenone
5-Methoxy-β-tetralone
2-Oxo-5-methoxy-1,2,3,4-tetrahydronaphthalene
NSC 88880
5-Methoxytetralin-2-one
Identifiers:
SMILES:
COc1cccc2c1CCC(=O)C2
InChI:
InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3
Key Properties
Boiling Point
120-122 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
35-37 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.21499999999995 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Boiling Point | 120-122 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CC=2C=CC=C(OC)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDAIAXRTLTVEOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-37 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3,4-Dihydro-5-methoxy-2(1H)-naphthalenone | 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 | RDKit |
