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5-Methoxy-1-Tetralone
CAS: 33892-75-0 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33892-75-0
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
5-Methoxy-1-Tetralone
1(2H)-Naphthalenone, 3,4-dihydro-5-methoxy-
3,4-Dihydro-5-methoxy-1(2H)-naphthalenone
5-Methoxy-1-tetralone
5-Methoxytetralone
5-Methoxy-α-tetralone
5-Methoxy-3,4-dihydronaphthalen-1(2H)-one
NSC 310000
5-Methoxy-1,2,3,4-tetrahydro-1-oxonaphthalene
5-Methoxy-3,4-dihydro-2H-naphthalen-1-one
5-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one
Identifiers:
SMILES:
COc1cccc2c1CCCC2=O
InChI:
InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3
Key Properties
Boiling Point
160-164 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
89-89.5 °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 | 160-164 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=C(OC)C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRCPWISABURVIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-89.5 °C | CAS Common Chemistry |
| Name | 5-Methoxy-1-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 | 2.2142 | RDKit |
| Molar Refractivity | 50.262500000000024 | RDKit |
