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Molecule
Dodecanenitrile
CAS: 2437-25-4 · C12H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2437-25-4
- Molecular Formula
- C12H23N
- Molecular Mass
- 181.32 g/mol
Identifiers
CAS Registry Number
2437-25-4
SMILES
CCCCCCCCCCCC#N
InChI Key
VXCUURYYWGCLIH-UHFFFAOYSA-N
InChI
InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
Names and Synonyms
- Dodecanenitrile Synonym
- Dodecanenitrile Synonym
- Lauronitrile Synonym
- Dodecanonitrile Synonym
- Decylacetonitrile Synonym
- Lauric nitrile Synonym
- Undecyl cyanide Synonym
- Lauric acid nitrile Synonym
- n-Dodecanonitrile Synonym
- 1-Cyanoundecane Synonym
- NSC 1804 Synonym
- Arneel 12 Synonym
- Lauryl nitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.32 g/mol | CAS Common Chemistry |
| 181.32299999999998 g/mol | RDKit | |
| 181.323 g/mol | RDKit | |
| Boiling Point | 277 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXCUURYYWGCLIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | Dodecanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.430880000000004 | RDKit |
| 4.4309 | RDKit | |
| 4.02 | chempirical lib | |
| Molar Refractivity | 57.45700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 181.183049736 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
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MW = 181.32 g/mol. Edit any field — others recompute live.
