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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 Mass
- 83.13 g/mol
Identifiers
CAS Registry Number
2978-58-7
SMILES
C#CC(C)(C)N
InChI Key
VUGCBIWQHSRQBZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3
Names and Synonyms
- 1,1-Dimethylpropargylamine Systematic Name
- 3-Butyn-2-amine, 2-methyl- Synonym
- 2-Propynylamine, 1,1-dimethyl- Synonym
- 2-Methyl-3-butyn-2-amine Synonym
- 1,1-Dimethyl-2-propynylamine Synonym
- 3-Amino-3-methyl-1-butyne Synonym
- 1,1-Dimethylpropargylamine Synonym
- 3-Amino-3-methylbutyne Synonym
- 1,1-Dimethylpropynylamine Synonym
- 2-Methyl-2-amino-3-butyne Synonym
- 2-Methyl-3-butyn-2-ylamine Synonym
- 3-Methyl-3-amino-1-butyne Synonym
- 2-Amino-2-methyl-3-butyne Synonym
- 3-Amino-3,3-dimethyl-1-propyne Synonym
- 1,1-Dimethyl-2-propyn-1-amine Synonym
- (1,1-Dimethyl-2-propyn-1-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| Boiling Point | 79.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUGCBIWQHSRQBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylpropargylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.3569000000000001 | RDKit |
| 0.3569 | RDKit | |
| Molar Refractivity | 27.099399999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 83.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C5H9N.
