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Molecule
Cyclobutylamine
CAS: 2516-34-9 · C4H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2516-34-9
- Molecular Formula
- C4H9N
- Molecular Mass
- 71.12 g/mol
Identifiers
CAS Registry Number
2516-34-9
SMILES
NC1CCC1
InChI Key
KZZKOVLJUKWSKX-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2
Names and Synonyms
- Cyclobutylamine Common Name
- Cyclobutanamine Synonym
- Cyclobutylamine Synonym
- Aminocyclobutane Synonym
- 1-Aminocyclobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.12 g/mol | CAS Common Chemistry |
| 71.123 g/mol | RDKit | |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | NC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZZKOVLJUKWSKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-135.5 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | Cyclobutylamine | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.4975999999999999 | RDKit |
| 0.4976 | RDKit | |
| Molar Refractivity | 21.826399999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 71.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 71.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9N.
