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1,1-Dimethylpropargylamine
CAS: 2978-58-7 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2978-58-7
Molecular Formula:
C5H9N
Molecular Weight:
83.134 g/mol
Names and Synonyms:
1,1-Dimethylpropargylamine
Common Name
(1,1-Dimethyl-2-propyn-1-yl)amine
Synonym
1,1-Dimethyl-2-propyn-1-amine
Synonym
3-Amino-3,3-dimethyl-1-propyne
Synonym
2-Amino-2-methyl-3-butyne
Synonym
3-Methyl-3-amino-1-butyne
Synonym
2-Methyl-3-butyn-2-ylamine
Synonym
2-Methyl-2-amino-3-butyne
Synonym
1,1-Dimethylpropynylamine
Synonym
3-Amino-3-methylbutyne
Synonym
1,1-Dimethylpropargylamine
Synonym
3-Amino-3-methyl-1-butyne
Synonym
1,1-Dimethyl-2-propynylamine
Synonym
2-Methyl-3-butyn-2-amine
Synonym
2-Propynylamine, 1,1-dimethyl-
Synonym
3-Butyn-2-amine, 2-methyl-
Synonym
Identifiers:
SMILES:
C#CC(C)(C)N
InChI:
InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3
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 |
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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 | 83.13 g/mol | Legacy Database |
| cas-boiling-point | 79.5 °C None | Legacy Database |
| cas-canonical-smile | C#CC(N)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VUGCBIWQHSRQBZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 18 °C None | Legacy Database |
| cas-name | 1,1-Dimethylpropargylamine None | Legacy Database |
| LogP | 0.3569000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 27.099399999999992 | RDKit |