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Molecule
2-Acetyl-6-Methoxynaphthalene
CAS: 3900-45-6 · C13H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3900-45-6
- Molecular Formula
- C13H12O2
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
3900-45-6
SMILES
COc1ccc2cc(C(C)=O)ccc2c1
InChI Key
GGWCZBGAIGGTDA-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3
Names and Synonyms
- 2-Acetyl-6-Methoxynaphthalene Synonym
- Ethanone, 1-(6-methoxy-2-naphthalenyl)- Synonym
- 2′-Acetonaphthone, 6′-methoxy- Synonym
- 1-(6-Methoxy-2-naphthalenyl)ethanone Synonym
- 2-Acetyl-6-methoxynaphthalene Synonym
- 6-Methoxy-2-acetylnaphthalene Synonym
- 6-Acetyl-2-methoxynaphthalene Synonym
- 1-(6-Methoxy-2-naphthalenyl)-1-ethanone Synonym
- 6′-Methoxy-2′-acetonaphthone Synonym
- 6-Methoxy-2-naphthyl methyl ketone Synonym
- 1-(6-Methoxy-2-naphthyl)-1-ethanone Synonym
- NSC 105564 Synonym
- 1-(2-Methoxynaphthalen-6-yl)ethanone Synonym
- 1-(6-Methoxy-2-naphthyl)ethanone Synonym
- 2-Methoxy-6-acetylnaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.237 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2C=C(OC)C=CC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGWCZBGAIGGTDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 2-Acetyl-6-methoxynaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.051000000000002 | RDKit |
| 3.051 | RDKit | |
| Molar Refractivity | 60.50450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 200.083729624 g/mol | RDKit |
| Boiling Point | 165-170 °C @ 3-4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O2.
