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Molecule
Hexanenitrile
CAS: 628-73-9 · C6H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-73-9
- Molecular Formula
- C6H11N
- Molecular Mass
- 97.16 g/mol
Identifiers
CAS Registry Number
628-73-9
SMILES
CCCCCC#N
InChI Key
AILKHAQXUAOOFU-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
Names and Synonyms
- Hexanenitrile Synonym
- NSC 1076 Synonym
- Hexanenitrile Synonym
- Capronitrile Synonym
- Pentyl cyanide Synonym
- Hexanonitrile Synonym
- Tricapronile Synonym
- 1-Cyanopentane Synonym
- n-Hexanenitrile Synonym
- n-Capronitrile Synonym
- n-Pentyl cyanide Synonym
- n-Amyl cyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.16 g/mol | CAS Common Chemistry |
| 97.161 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82157 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 163.6 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AILKHAQXUAOOFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.3 °C | CAS Common Chemistry |
| Name | Hexanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.09028 | RDKit |
| 2.0903 | RDKit | |
| Molar Refractivity | 29.754999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 97.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 97.16 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11N.
