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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 Weight:
111.18799999999999 g/mol
Names and Synonyms:
Diethylpropargylamine
Golpanol DEP
NSC 63868
1-(Diethylamino)-2-propyne
N,N-Diethyl-2-propynylamine
3-(N,N-Diethylamino)propyne
Diethylpropargylamine
N,N-Diethylpropargylamine
3-(Diethylamino)propyne
N,N-Diethyl-2-propyn-1-amine
2-Propynylamine, N,N-diethyl-
2-Propyn-1-amine, N,N-diethyl-
Propargyldiethylamine
3-(Diethylamino)-1-propyne
Identifiers:
SMILES:
C#CCN(CC)CC
InChI:
InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.18799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9614 | RDKit |
| molecular_mass | 111.19 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | C#CCN(CC)CC None | Legacy Database |
| cas-density | 0.8042 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JZJXKEWVUBVOEH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Diethylpropargylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.621 | RDKit |
