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Molecule
Octane
CAS: 111-65-9 · C8H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-65-9
- Molecular Formula
- C8H18
- Molecular Mass
- 114.23 g/mol
Identifiers
CAS Registry Number
111-65-9
SMILES
CCCCCCCC
InChI Key
TVMXDCGIABBOFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- Octane Common Name
- Octane Synonym
- n-Octane Synonym
- NSC 9822 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.23 g/mol | CAS Common Chemistry |
| 114.232 g/mol | RDKit | |
| Density | 0.70 g/cm³ | CAS Common Chemistry |
| 0.69862 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octane | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56.76 °C | CAS Common Chemistry |
| Name | Octane | 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 | 3.3668000000000022 | RDKit |
| 3.3668 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 39.05 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.140850576 g/mol | RDKit |
| Boiling Point | 125.67 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 114.23 g/mol; density = 0.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18.
