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Molecule
3,4-Dihydro-1-Methyl-2(1H)-Naphthalenone
CAS: 4024-14-0 · C11H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4024-14-0
- Molecular Formula
- C11H12O
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
4024-14-0
SMILES
CC1C(=O)CCc2ccccc21
InChI Key
VGZQKUJGVYFKBP-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3
Names and Synonyms
- 3,4-Dihydro-1-Methyl-2(1H)-Naphthalenone Synonym
- 2(1H)-Naphthalenone, 3,4-dihydro-1-methyl- Synonym
- 3,4-Dihydro-1-methyl-2(1H)-naphthalenone Synonym
- 1-Methyl-2-tetralone Synonym
- (RS)-1-Methyl-2-tetralone Synonym
- NSC 89281 Synonym
- 1,2,3,4-Tetrahydro-1-methylnaphthalen-2-one Synonym
- 1-Methyl-3,4-dihydronaphthalen-2(1H)-one Synonym
- 1-Methyl-1,2,3,4-tetrahydronaphthalen-2-one Synonym
- 1-Methyl-3,4-dihydro-1H-naphthalen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.216 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0873 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCC=2C=CC=CC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGZQKUJGVYFKBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dihydro-1-methyl-2(1H)-naphthalenone | 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 | 2.3054000000000006 | RDKit |
| 2.3054 | RDKit | |
| 2.38 | chempirical lib | |
| Molar Refractivity | 48.18500000000003 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 |
| Boiling Point | 137-138 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O.
