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Molecule
Undecanenitrile
CAS: 2244-07-7 · C11H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2244-07-7
- Molecular Formula
- C11H21N
- Molecular Mass
- 167.30 g/mol
Identifiers
CAS Registry Number
2244-07-7
SMILES
CCCCCCCCCCC#N
InChI Key
SZKKNEOUHLFYNA-UHFFFAOYSA-N
InChI
InChI=1S/C11H21N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-10H2,1H3
Names and Synonyms
- Undecanenitrile Common Name
- Undecanenitrile Synonym
- Hendecanenitrile Synonym
- Undecanonitrile Synonym
- 1-Decyl cyanide Synonym
- n-Undecanonitrile Synonym
- 1-Cyanodecane Synonym
- NSC 4026 Synonym
- Decyl cyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.30 g/mol | CAS Common Chemistry |
| 167.296 g/mol | RDKit | |
| Boiling Point | 253 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H21N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZKKNEOUHLFYNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Undecanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.040780000000003 | RDKit |
| 4.0408 | RDKit | |
| Molar Refractivity | 52.84000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 167.167399672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 167.30 g/mol. Edit any field — others recompute live.
