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Molecule
Heptanenitrile
CAS: 629-08-3 · C7H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-08-3
- Molecular Formula
- C7H13N
- Molecular Mass
- 111.19 g/mol
Identifiers
CAS Registry Number
629-08-3
SMILES
CCCCCCC#N
InChI Key
SDAXRHHPNYTELL-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
Names and Synonyms
- Heptanenitrile Common Name
- Heptanenitrile Synonym
- Enanthonitrile Synonym
- Heptanonitrile Synonym
- Hexyl cyanide Synonym
- 1-Cyanohexane Synonym
- n-Heptanenitrile Synonym
- NSC 2172 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.19 g/mol | CAS Common Chemistry |
| 111.188 g/mol | RDKit | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDAXRHHPNYTELL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -64 °C | CAS Common Chemistry |
| Name | Heptanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.4803800000000003 | RDKit |
| 2.4804 | RDKit | |
| Molar Refractivity | 34.37199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 111.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 111.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N.
