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Propargylamine
CAS: 2450-71-7 | C3H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2450-71-7
Molecular Formula:
C3H5N
Molecular Mass:
55.08 g/mol
Names and Synonyms:
Propargylamine
2-Propyn-1-amine
2-Propynylamine
Propargylamine
3-Aminopropyne
3-Aminoprop-1-yne
NSC 80642
N-(2-Propyn-1-yl)amine
Identifiers:
SMILES:
C#CCN
InChI:
InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2
Key Properties
Boiling Point
83 °C
CAS Common Chemistry
Density
0.87 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 | 55.08 g/mol | CAS Common Chemistry |
| 55.07999999999999 g/mol | RDKit | |
| 55.042199159999996 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.867 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propargylamine | CAS Common Chemistry |
| Boiling Point | 83 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKANAVGODYYCQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propargylamine | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | -0.4216999999999999 | RDKit |
| Molar Refractivity | 17.887400000000003 | RDKit |
