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1-Cyclohexene-1-Ethanamine
CAS: 3399-73-3 | C8H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3399-73-3
Molecular Formula:
C8H15N
Molecular Weight:
125.21499999999999 g/mol
Names and Synonyms:
1-Cyclohexene-1-Ethanamine
1-Cyclohexene-1-ethanamine
1-Cyclohexene-1-ethylamine
1-Cyclohexen-1-ylethylamine
2-(1-Cyclohexenyl)ethylamine
2-(1-Cyclohexen-1-yl)ethylamine
2-(1-Cyclohexenyl)ethanamine
NSC 26453
1-(2-Aminoethyl)cyclohexene
Cyclohexenylethylamine
2-(Cyclohex-1-en-1-yl)ethanamine
2-(Cyclohex-1-en-1-yl)ethan-1-amine
Identifiers:
SMILES:
NCCC1=CCCCC1
InChI:
InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.22 g/mol | Legacy Database |
| cas-boiling-point | 75-76 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | NCCC1=CCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IUDMXOOVKMKODN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Cyclohexene-1-ethanamine None | Legacy Database |
| LogP | 1.8356000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.21499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.222400000000015 | RDKit |
