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Molecule
2-Ethylbutylamine
CAS: 617-79-8 · C6H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 617-79-8
- Molecular Formula
- C6H15N
- Molecular Mass
- 101.19 g/mol
Identifiers
CAS Registry Number
617-79-8
SMILES
CCC(CC)CN
InChI Key
MGWAGIQQTULHGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N/c1-3-6(4-2)5-7/h6H,3-5,7H2,1-2H3
Names and Synonyms
- 2-Ethylbutylamine Synonym
- 1-Butanamine, 2-ethyl- Synonym
- Butylamine, 2-ethyl- Synonym
- 2-Ethyl-1-butanamine Synonym
- 2-Ethylbutylamine Synonym
- 1-Amino-2-ethylbutane Synonym
- (2-Ethyl-n-butyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | NCC(CC)CC | CAS Common Chemistry |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Molecular Mass | 101.19 g/mol | CAS Common Chemistry |
| 101.19300000000001 g/mol | RDKit | |
| 101.193 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.776 g/cm3 @ 20 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C6H15N/c1-3-6(4-2)5-7/h6H,3-5,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGWAGIQQTULHGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 2-Ethylbutylamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.3813 | RDKit |
| Molar Refractivity | 33.12639999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 101.12044947999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 101.19 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15N.
