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7-Methoxy-2-Tetralone
CAS: 4133-34-0 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4133-34-0
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
7-Methoxy-2-Tetralone
2(1H)-Naphthalenone, 3,4-dihydro-7-methoxy-
3,4-Dihydro-7-methoxy-2(1H)-naphthalenone
7-Methoxy-2-tetralone
7-Methoxy-β-tetralone
7-Methoxy-3,4-dihydro-1H-naphthalen-2-one
7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-one
7-Methoxy-3,4-dihydronaphthalen-2(1H)-one
7-Methoxy-2-tetralinone
Identifiers:
SMILES:
COc1ccc2c(c1)CC(=O)CC2
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
Key Properties
Boiling Point
123-125 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
23-24 °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 | 123-125 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| 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 | RDKit |
