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7-Methyl-1-Tetralone
CAS: 22009-37-6 | C11H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22009-37-6
Molecular Formula:
C11H12O
Molecular Mass:
160.22 g/mol
Names and Synonyms:
7-Methyl-1-Tetralone
1(2H)-Naphthalenone, 3,4-dihydro-7-methyl-
3,4-Dihydro-7-methyl-1(2H)-naphthalenone
7-Methyl-1-tetralone
7-Methyltetralone
7-Methyl-α-tetralone
NSC 115847
7-Methyl-3,4-dihydronaphthalen-1(2H)-one
7-Methyltetralin-1-one
Identifiers:
SMILES:
Cc1ccc2c(c1)C(=O)CCC2
InChI:
InChI=1S/C11H12O/c1-8-5-6-9-3-2-4-11(12)10(9)7-8/h5-7H,2-4H2,1H3
Key Properties
Boiling Point
143-145 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
35-36 °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 | 160.22 g/mol | CAS Common Chemistry |
| 160.21599999999995 g/mol | RDKit | |
| 160.088815004 g/mol | RDKit | |
| Boiling Point | 143-145 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC(=CC=C2CCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c1-8-5-6-9-3-2-4-11(12)10(9)7-8/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGMYZZBVIWUXEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | 7-Methyl-1-tetralone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5140200000000004 | RDKit |
| Molar Refractivity | 48.447500000000026 | RDKit |
