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2-Ethylnaphthalene
CAS: 939-27-5 | C12H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
939-27-5
Molecular Formula:
C12H12
Molecular Mass:
156.23 g/mol
Names and Synonyms:
2-Ethylnaphthalene
Naphthalene, 2-ethyl-
2-Ethylnaphthalene
β-Ethylnaphthalene
3-Ethylnaphthalene
NSC 59389
Identifiers:
SMILES:
CCc1ccc2ccccc2c1
InChI:
InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3
Key Properties
Boiling Point
258 °C
CAS Common Chemistry
Melting Point
-7.4 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 156.23 g/mol | CAS Common Chemistry |
| 156.22799999999998 g/mol | RDKit | |
| 156.093900384 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0069 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C=C(C=CC2C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJTJVVYSTUQWNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.4 °C | CAS Common Chemistry |
| Name | 2-Ethylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4022000000000014 | RDKit |
| Molar Refractivity | 53.32600000000003 | RDKit |
