Back to Search
Molecule
Diallylammonium Chloride
CAS: 6147-66-6 · C6H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6147-66-6
- Molecular Formula
- C6H12ClN
- Molecular Mass
- 133.62 g/mol
Identifiers
CAS Registry Number
6147-66-6
SMILES
C=CCNCC=C.Cl
InChI Key
PZNOBXVHZYGUEX-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N.ClH/c1-3-5-7-6-4-2;/h3-4,7H,1-2,5-6H2;1H
Names and Synonyms
- Diallylammonium Chloride Common Name
- 2-Propen-1-amine, N-2-propen-1-yl-, hydrochloride (1:1) Synonym
- Diallylamine, hydrochloride Synonym
- 2-Propen-1-amine, N-2-propenyl-, hydrochloride Synonym
- Diallylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.62 g/mol | CAS Common Chemistry |
| 133.62199999999999 g/mol | RDKit | |
| 133.622 g/mol | RDKit | |
| 133.619 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=CCNCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N.ClH/c1-3-5-7-6-4-2;/h3-4,7H,1-2,5-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PZNOBXVHZYGUEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C @ Solvent: Acetone, Ethanol | CAS Common Chemistry |
| Name | Diallylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.3698 | RDKit |
| Molar Refractivity | 40.51170000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 133.065827064 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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 133.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClN.
