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Pentanenitrile
CAS: 110-59-8 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-59-8
Molecular Formula:
C5H9N
Molecular Mass:
83.13 g/mol
Names and Synonyms:
Pentanenitrile
Pentanenitrile
Valeronitrile
Butane, 1-cyano-
Butyl cyanide
1-Cyanobutane
1-Butyl cyanide
n-Valeronitrile
n-Pentanenitrile
n-Butyl cyanide
Identifiers:
SMILES:
CCCCC#N
InChI:
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
Key Properties
Boiling Point
141.3 °C
CAS Common Chemistry
Melting Point
-96.2 °C
CAS Common Chemistry
Density
0.80 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| 83.073499288 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.80361 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentanenitrile | CAS Common Chemistry |
| Boiling Point | 141.3 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFFFKMOABOFIDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -96.2 °C | CAS Common Chemistry |
| Name | Valeronitrile | CAS Common Chemistry |
| Pentanenitrile | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.70018 | RDKit |
| Molar Refractivity | 25.137999999999987 | RDKit |
