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Trans-2-Octene
CAS: 13389-42-9 | C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13389-42-9
Molecular Formula:
C8H16
Molecular Mass:
112.22 g/mol
Names and Synonyms:
Trans-2-Octene
2-Octene, (2E)-
2-Octene, (E)-
2-Octene, trans-
(2E)-2-Octene
trans-2-Octene
(E)-2-Octene
β-trans-Octene
NSC 97522
Identifiers:
SMILES:
C/C=C/CCCCC
InChI:
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+
Key Properties
Boiling Point
125 °C
CAS Common Chemistry
Melting Point
-87.7 °C
CAS Common Chemistry
Density
0.74 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 | 112.22 g/mol | CAS Common Chemistry |
| 112.21600000000001 g/mol | RDKit | |
| 112.12520051199999 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.741 g/cm3 @ Temp: 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 |
| Molar Refractivity | 38.956 | RDKit |
