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Molecule
2-Ethyl-1-Hexene
CAS: 1632-16-2 · C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1632-16-2
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
1632-16-2
SMILES
C=C(CC)CCCC
InChI Key
XTVRLCUJHGUXCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
Names and Synonyms
- 2-Ethyl-1-Hexene Systematic Name
- Heptane, 3-methylene- Synonym
- 1-Hexene, 2-ethyl- Synonym
- 3-Methyleneheptane Synonym
- 2-Ethyl-1-hexene Synonym
- 2-Ethylhexene Synonym
- NSC 19874 Synonym
- 3-Methylideneheptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.216 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7267 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTVRLCUJHGUXCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-1-hexene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.142800000000002 | RDKit |
| 3.1428 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 38.956 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 112.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 112.22 g/mol; density = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
