Back to Search
Molecule
Nonanenitrile
CAS: 2243-27-8 · C9H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2243-27-8
- Molecular Formula
- C9H17N
- Molecular Mass
- 139.24 g/mol
Identifiers
CAS Registry Number
2243-27-8
SMILES
CCCCCCCCC#N
InChI Key
PLZZPPHAMDJOSR-UHFFFAOYSA-N
InChI
InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3
Names and Synonyms
- Nonanenitrile Common Name
- Nonanenitrile Synonym
- Pelargonitrile Synonym
- n-Nonanonitrile Synonym
- 1-Cyanooctane Synonym
- Nonanonitrile Synonym
- n-Nonanenitrile Synonym
- n-Octyl cyanide Synonym
- Octyl cyanide Synonym
- 1-Octyl cyanide Synonym
- Pelargononitrile Synonym
- Nonanitrile Synonym
- NSC 5560 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.24 g/mol | CAS Common Chemistry |
| 139.242 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9375 g/cm3 @ 8 °C | CAS Common Chemistry | |
| Boiling Point | 224.4 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLZZPPHAMDJOSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.2 °C | CAS Common Chemistry |
| Name | Nonanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.260580000000002 | RDKit |
| 3.2606 | RDKit | |
| Molar Refractivity | 43.606000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 139.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 139.24 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17N.
