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Molecule
1-Octene
CAS: 111-66-0 · C8H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-66-0
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
111-66-0
SMILES
C=CCCCCCC
InChI Key
KWKAKUADMBZCLK-UHFFFAOYSA-N
InChI
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
Names and Synonyms
- 1-Octene Systematic Name
- 1-Octene Synonym
- α-Octene Synonym
- α-Octylene Synonym
- n-1-Octene Synonym
- Caprylene Synonym
- 1-n-Octene Synonym
- Gulftene 8 Synonym
- Dialen 8 Synonym
- n-octene-1 Synonym
- NSC 8457 Synonym
- Linealene 8 Synonym
- Octa-1,8-diene 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 | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7149 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octene | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWKAKUADMBZCLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -101.7 °C | CAS Common Chemistry |
| Name | 1-Octene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | 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 |
| Boiling Point | 121.2 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 0.710 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
