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Molecule
Tridecanenitrile
CAS: 629-60-7 · C13H25N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-60-7
- Molecular Formula
- C13H25N
- Molecular Mass
- 195.35 g/mol
Identifiers
CAS Registry Number
629-60-7
SMILES
CCCCCCCCCCCCC#N
InChI Key
WKJHMKQSIBMURP-UHFFFAOYSA-N
InChI
InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3
Names and Synonyms
- Tridecanenitrile Common Name
- Tridecanenitrile Synonym
- Tridecanonitrile Synonym
- Dodecyl cyanide Synonym
- Dodecanecarbonitrile Synonym
- 1-Dodecyl cyanide Synonym
- n-Tridecanonitrile Synonym
- NSC 3886 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.35 g/mol | CAS Common Chemistry |
| 195.34999999999997 g/mol | RDKit | |
| Boiling Point | 293 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKJHMKQSIBMURP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.7 °C | CAS Common Chemistry |
| Name | Tridecanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.820980000000004 | RDKit |
| 4.821 | RDKit | |
| 4.41 | chempirical lib | |
| Molar Refractivity | 62.074000000000055 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 195.19869979999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 195.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H25N.
