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Hexane
CAS: 110-54-3 | C6H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-54-3
Molecular Formula:
C6H14
Molecular Mass:
86.18 g/mol
Names and Synonyms:
Hexane
Hexane
n-Hexane
Skellysolve B
NSC 68472
Identifiers:
SMILES:
CCCCCC
InChI:
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
68.7 °C
CAS Common Chemistry
Melting Point
-94.3 °C
CAS Common Chemistry
Density
0.65 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 | 86.18 g/mol | CAS Common Chemistry |
| 86.178 g/mol | RDKit | |
| 86.109550448 g/mol | RDKit | |
| Density | 0.65 g/cm³ | CAS Common Chemistry |
| 0.6548 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexane | CAS Common Chemistry |
| Boiling Point | 68.7 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -94.3 °C | CAS Common Chemistry |
| Name | Hexane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5866000000000007 | RDKit |
| Molar Refractivity | 29.81599999999998 | RDKit |
