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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
Names and Synonyms:
Octane
Octane
n-Octane
NSC 9822
Identifiers:
SMILES:
CCCCCCCC
InChI:
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
125.67 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-56.76 °C
CAS Common Chemistry
Density
0.70 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 | 114.23 g/mol | CAS Common Chemistry |
| 114.232 g/mol | RDKit | |
| 114.140850576 g/mol | RDKit | |
| Density | 0.70 g/cm³ | CAS Common Chemistry |
| 0.69862 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octane | CAS Common Chemistry |
| Boiling Point | 125.67 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 39.05 | RDKit |
