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Molecule
1-Cyclohexene-1-Ethanamine
CAS: 3399-73-3 · C8H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3399-73-3
- Molecular Formula
- C8H15N
- Molecular Mass
- 125.22 g/mol
Identifiers
CAS Registry Number
3399-73-3
SMILES
NCCC1=CCCCC1
InChI Key
IUDMXOOVKMKODN-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2
Names and Synonyms
- 1-Cyclohexene-1-Ethanamine Synonym
- 1-Cyclohexene-1-ethanamine Synonym
- 1-Cyclohexene-1-ethylamine Synonym
- 1-Cyclohexen-1-ylethylamine Synonym
- 2-(1-Cyclohexenyl)ethylamine Synonym
- 2-(1-Cyclohexen-1-yl)ethylamine Synonym
- 2-(1-Cyclohexenyl)ethanamine Synonym
- NSC 26453 Synonym
- 1-(2-Aminoethyl)cyclohexene Synonym
- Cyclohexenylethylamine Synonym
- 2-(Cyclohex-1-en-1-yl)ethanamine Synonym
- 2-(Cyclohex-1-en-1-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.22 g/mol | CAS Common Chemistry |
| 125.21499999999999 g/mol | RDKit | |
| 125.215 g/mol | RDKit | |
| Canonical SMILES | NCCC1=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUDMXOOVKMKODN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclohexene-1-ethanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.8356000000000003 | RDKit |
| 1.8356 | RDKit | |
| Molar Refractivity | 40.222400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 125.12044947999999 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 125.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15N.
