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Molecule
Octanenitrile
CAS: 124-12-9 · C8H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124-12-9
- Molecular Formula
- C8H15N
- Molecular Mass
- 125.22 g/mol
Identifiers
CAS Registry Number
124-12-9
SMILES
CCCCCCCC#N
InChI Key
YSIMAPNUZAVQER-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
Names and Synonyms
- Octanenitrile Common Name
- Octanenitrile Synonym
- Arneel 8 Synonym
- Caprylonitrile Synonym
- Octanonitrile Synonym
- n-Octanonitrile Synonym
- 1-Cyanoheptane Synonym
- n-Heptyl cyanide Synonym
- Heptylcyanide Synonym
- NSC 5513 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.22 g/mol | CAS Common Chemistry |
| 125.215 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.82862 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 205.2 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSIMAPNUZAVQER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45.6 °C | CAS Common Chemistry |
| Name | Octanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.8704800000000015 | RDKit |
| 2.8705 | RDKit | |
| Molar Refractivity | 38.989000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 125.12044947999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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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MW = 125.22 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15N.
