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5-Hexynenitrile
CAS: 14918-21-9 | C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14918-21-9
Molecular Formula:
C6H7N
Molecular Mass:
93.13 g/mol
Names and Synonyms:
5-Hexynenitrile
5-Hexynenitrile
5-Hexynonitrile
5-Cyano-1-pentyne
5-Hexyne-1-nitrile
3-Cyanopropylacetylene
Identifiers:
SMILES:
C#CCCCC#N
InChI:
InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2
Key Properties
Boiling Point
115-117 °C @ Press: 112 Torr
CAS Common Chemistry
Density
0.89 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 | 93.13 g/mol | CAS Common Chemistry |
| 93.129 g/mol | RDKit | |
| 93.057849224 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8916 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 115-117 °C @ Press: 112 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JZYKFLLRVPPISG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hexynenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.31348 | RDKit |
| Molar Refractivity | 28.296999999999993 | RDKit |
