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1-Cyclopentene-1-Acetonitrile
CAS: 22734-04-9 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22734-04-9
Molecular Formula:
C7H9N
Molecular Mass:
107.16 g/mol
Names and Synonyms:
1-Cyclopentene-1-Acetonitrile
1-Cyclopentene-1-acetonitrile
(1-Cyclopenten-1-yl)acetonitrile
1-Cyclopentenylacetonitrile
1-(Cyanomethyl)cyclopentene
2-(Cyclopent-1-en-1-yl)acetonitrile
Identifiers:
SMILES:
N#CCC1=CCCC1
InChI:
InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2
Key Properties
Boiling Point
99 °C @ Press: 33 Torr
CAS Common Chemistry
Density
0.94 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 | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999999 g/mol | RDKit | |
| 107.073499288 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93949 g/cm3 @ Temp: 20.5 °C | CAS Common Chemistry | |
| Boiling Point | 99 °C @ Press: 33 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LEWVRAMNXUWSFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclopentene-1-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.01038 | RDKit |
| Molar Refractivity | 32.16399999999999 | RDKit |
