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Molecule
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
Identifiers
CAS Registry Number
110-54-3
SMILES
CCCCCC
InChI Key
VLKZOEOYAKHREP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Hexane Synonym
- Hexane Synonym
- n-Hexane Synonym
- Skellysolve B Synonym
- NSC 68472 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.18 g/mol | CAS Common Chemistry |
| 86.178 g/mol | RDKit | |
| Density | 0.65 g/cm³ | CAS Common Chemistry |
| 0.6548 g/cm3 @ 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 |
| 2.5866 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 29.81599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 86.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 86.18 g/mol; density = 0.650 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14.
