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6-Methoxy-2-Tetralone
CAS: 2472-22-2 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2472-22-2
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
6-Methoxy-2-Tetralone
2(1H)-Naphthalenone, 3,4-dihydro-6-methoxy-
3,4-Dihydro-6-methoxy-2(1H)-naphthalenone
3,4-Dihydro-6-methoxynaphthalen-2(1H)-one
6-Methoxy-3,4-dihydro-2(1H)-naphthalenone
6-Methoxy-β-tetralone
6-Methoxy-2-tetralone
6-Methoxy-3,4-dihydro-1H-naphthalen-2-one
6-Methoxytetralin-2-one
Identifiers:
SMILES:
COc1ccc2c(c1)CCC(=O)C2
InChI:
InChI=1S/C11H12O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,7H,2,4,6H2,1H3
Key Properties
Boiling Point
135 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
34-35 °C
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 | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999995 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CC2=CC=C(OC)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,7H,2,4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMRKDYNVZWKAFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-35 °C | CAS Common Chemistry |
| Name | 6-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 | RDKit |
