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Molecule
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
Identifiers
CAS Registry Number
14918-21-9
SMILES
C#CCCCC#N
InChI Key
JZYKFLLRVPPISG-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2
Names and Synonyms
- 5-Hexynenitrile Systematic Name
- 5-Hexynenitrile Synonym
- 5-Hexynonitrile Synonym
- 5-Cyano-1-pentyne Synonym
- 5-Hexyne-1-nitrile Synonym
- 3-Cyanopropylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.13 g/mol | CAS Common Chemistry |
| 93.129 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8916 g/cm3 @ 20 °C | 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 |
| 1.3135 | RDKit | |
| Molar Refractivity | 28.296999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 93.057849224 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 112 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 93.13 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N.
