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Molecule
Trans-2-Octene
CAS: 13389-42-9 · C8H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13389-42-9
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
13389-42-9
SMILES
C/C=C/CCCCC
InChI Key
ILPBINAXDRFYPL-HWKANZROSA-N
InChI
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+
Names and Synonyms
- Trans-2-Octene Synonym
- 2-Octene, (2E)- Synonym
- 2-Octene, (E)- Synonym
- 2-Octene, trans- Synonym
- (2E)-2-Octene Synonym
- trans-2-Octene Synonym
- (E)-2-Octene Synonym
- β-trans-Octene Synonym
- NSC 97522 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.21600000000001 g/mol | RDKit | |
| 112.216 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.741 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | C(=CCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=ILPBINAXDRFYPL-HWKANZROSA-N | CAS Common Chemistry |
| Melting Point | -87.7 °C | CAS Common Chemistry |
| Name | trans-2-Octene | 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 112.22 g/mol; density = 0.740 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
