Back to Search
4-Methylpentanenitrile
CAS: 542-54-1 | C6H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-54-1
Molecular Formula:
C6H11N
Molecular Weight:
97.161 g/mol
Names and Synonyms:
4-Methylpentanenitrile
Pentanenitrile, 4-methyl-
Valeronitrile, 4-methyl-
4-Methylpentanenitrile
Isoamyl cyanide
Isocapronitrile
4-Methylvaleronitrile
4-Methylpentanonitrile
Isohexanonitrile
Isopentyl cyanide
NSC 6109
Isopentylnitrile
4-Methylpentenenitrile
Identifiers:
SMILES:
CC(C)CCC#N
InChI:
InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.94618 | RDKit |
| molecular_mass | 97.16 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| cas-boiling-point | 156.5 °C None | Legacy Database |
| cas-canonical-smile | N#CCCC(C)C None | Legacy Database |
| cas-density | 0.8009 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DUJMVKJJUANUMQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51 °C None | Legacy Database |
| cas-name | 4-Methylpentanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.684999999999985 | RDKit |
