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4-Methyl-1-Tetralone
CAS: 19832-98-5 | C11H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19832-98-5
Molecular Formula:
C11H12O
Molecular Mass:
160.22 g/mol
Names and Synonyms:
4-Methyl-1-Tetralone
1(2H)-Naphthalenone, 3,4-dihydro-4-methyl-
3,4-Dihydro-4-methyl-1(2H)-naphthalenone
4-Methyl-1-tetralone
3,4-Dihydro-4-methylnaphthalen-1(2H)-one
4-Methyl-α-tetralone
4-Methyltetralone
(±)-4-Methyl-1-tetralone
(±)-4-Methyl-α-tetralone
(RS)-4-Methyl-1-tetralone
(±)-1-Methyl-4-tetralone
NSC 65631
4-Methyl-3,4-dihydro-2H-naphthalen-1-one
Identifiers:
SMILES:
CC1CCC(=O)c2ccccc21
InChI:
InChI=1S/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3
Key Properties
Boiling Point
145-160 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 |
| 160.21599999999998 g/mol | RDKit | |
| 160.088815004 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0779 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 145-160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRLHDEROUKFEMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 | 2.7666000000000013 | RDKit |
| Molar Refractivity | 48.42150000000003 | RDKit |
