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Diallylamine
CAS: 124-02-7 | C6H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-02-7
Molecular Formula:
C6H11N
Molecular Weight:
97.16099999999999 g/mol
Names and Synonyms:
Diallylamine
Bis-allylamine
N,N-Bis(allyl)amine
Bisallylamine
NSC 20948
N-2-propenyl-2-propen-1-amine
Di-2-propenylamine
N-2-Propen-1-yl-2-propen-1-amine
2-Propen-1-amine, N-2-propenyl-
Diallylamine
2-Propen-1-amine, N-2-propen-1-yl-
Identifiers:
SMILES:
C=CCNCC=C
InChI:
InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2
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 | 97.16099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.948 | RDKit |
| molecular_mass | 97.16 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diallylamine None | Legacy Database |
| cas-boiling-point | 111 °C None | Legacy Database |
| cas-canonical-smile | C=CCNCC=C None | Legacy Database |
| cas-density | 0.7889 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DYUWTXWIYMHBQS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -88.4 °C None | Legacy Database |
| cas-name | Diallylamine None | Legacy Database |
| wikipedia-name | Diallylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.26369999999999 | RDKit |
