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Diethylpropargylamine
CAS: 4079-68-9 | C7H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4079-68-9
Molecular Formula:
C7H13N
Molecular Mass:
111.19 g/mol
Names and Synonyms:
Diethylpropargylamine
3-(Diethylamino)-1-propyne
Propargyldiethylamine
2-Propyn-1-amine, N,N-diethyl-
2-Propynylamine, N,N-diethyl-
N,N-Diethyl-2-propyn-1-amine
3-(Diethylamino)propyne
N,N-Diethylpropargylamine
Diethylpropargylamine
3-(N,N-Diethylamino)propyne
N,N-Diethyl-2-propynylamine
1-(Diethylamino)-2-propyne
NSC 63868
Golpanol DEP
Identifiers:
SMILES:
C#CCN(CC)CC
InChI:
InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
Key Properties
Boiling Point
120 °C
CAS Common Chemistry
Density
0.80 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 | 111.19 g/mol | CAS Common Chemistry |
| 111.18799999999999 g/mol | RDKit | |
| 111.10479941599999 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8042 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZJXKEWVUBVOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylpropargylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 0.9614 | RDKit |
| Molar Refractivity | 36.621 | RDKit |
