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Molecule
1-Ethoxynaphthalene
CAS: 5328-01-8 · C12H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5328-01-8
- Molecular Formula
- C12H12O
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
5328-01-8
SMILES
CCOc1cccc2ccccc12
InChI Key
APWZAIZNWQFZBK-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
Names and Synonyms
- 1-Ethoxynaphthalene Synonym
- Naphthalene, 1-ethoxy- Synonym
- 1-Ethoxynaphthalene Synonym
- Ethyl α-naphthyl ether Synonym
- Ethyl 1-naphthyl ether Synonym
- α-Ethoxynaphthalene Synonym
- NSC 4174 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.22699999999998 g/mol | RDKit | |
| 172.227 g/mol | RDKit | |
| Boiling Point | 280.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC=2C=CC=CC12)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APWZAIZNWQFZBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5 °C | CAS Common Chemistry |
| Name | 1-Ethoxynaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.238500000000002 | RDKit |
| 3.2385 | RDKit | |
| Molar Refractivity | 55.11700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 172.088815004 g/mol | RDKit |
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 = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O.
