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Molecule
2-Ethylnaphthalene
CAS: 939-27-5 · C12H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-27-5
- Molecular Formula
- C12H12
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
939-27-5
SMILES
CCc1ccc2ccccc2c1
InChI Key
RJTJVVYSTUQWNI-UHFFFAOYSA-N
InChI
InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3
Names and Synonyms
- 2-Ethylnaphthalene Systematic Name
- Naphthalene, 2-ethyl- Synonym
- 2-Ethylnaphthalene Synonym
- β-Ethylnaphthalene Synonym
- 3-Ethylnaphthalene Synonym
- NSC 59389 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.22799999999998 g/mol | RDKit | |
| 156.228 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0069 g/cm3 @ 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 |
| 3.4022 | RDKit | |
| Molar Refractivity | 53.32600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 156.093900384 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 = 156.23 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12.
