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Molecule
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
Identifiers
CAS Registry Number
19832-98-5
SMILES
CC1CCC(=O)c2ccccc21
InChI Key
SRLHDEROUKFEMJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3
Names and Synonyms
- 4-Methyl-1-Tetralone Systematic Name
- 1(2H)-Naphthalenone, 3,4-dihydro-4-methyl- Synonym
- 3,4-Dihydro-4-methyl-1(2H)-naphthalenone Synonym
- 4-Methyl-1-tetralone Synonym
- 3,4-Dihydro-4-methylnaphthalen-1(2H)-one Synonym
- 4-Methyl-α-tetralone Synonym
- 4-Methyltetralone Synonym
- (±)-4-Methyl-1-tetralone Synonym
- (±)-4-Methyl-α-tetralone Synonym
- (RS)-4-Methyl-1-tetralone Synonym
- (±)-1-Methyl-4-tetralone Synonym
- NSC 65631 Synonym
- 4-Methyl-3,4-dihydro-2H-naphthalen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.21599999999998 g/mol | RDKit | |
| 160.216 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0779 g/cm3 @ 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 |
| 2.7666 | RDKit | |
| Molar Refractivity | 48.42150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 160.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 160.22 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O.
