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2-Ethoxynaphthalene
CAS: 93-18-5 | C12H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-18-5
Molecular Formula:
C12H12O
Molecular Mass:
172.23 g/mol
Names and Synonyms:
2-Ethoxynaphthalene
Naphthalene, 2-ethoxy-
2-Ethoxynaphthalene
Bromelia
Ethyl β-naphtholate
Ethyl β-naphthyl ether
β-Naphthol ethyl ether
β-Naphthyl ethyl ether
Nerolin II
Nerolin (new)
Bromelia (compound)
Ethyl 2-naphthyl ether
Nerolin Bromelia
NSC 1319
Identifiers:
SMILES:
CCOc1ccc2ccccc2c1
InChI:
InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
Key Properties
Boiling Point
282 °C
CAS Common Chemistry
Melting Point
37.5 °C
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 | 172.23 g/mol | CAS Common Chemistry |
| 172.22699999999998 g/mol | RDKit | |
| 172.088815004 g/mol | RDKit | |
| Boiling Point | 282 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=2C=CC=CC2C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUMOJENFFHZAFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 2-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 |
| Molar Refractivity | 55.117000000000026 | RDKit |
