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Putrescine Dihydrochloride
CAS: 333-93-7 | C4H14Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
333-93-7
Molecular Formula:
C4H14Cl2N2
Molecular Mass:
161.08 g/mol
Names and Synonyms:
Putrescine Dihydrochloride
1,4-Butanediamine, hydrochloride (1:2)
1,4-Butanediamine, dihydrochloride
Putrescine dihydrochloride
Putrescine hydrochloride
1,4-Diaminobutane dihydrochloride
Tetramethylenediamine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.NCCCCN
InChI:
InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
Key Properties
Melting Point
280 °C (decomp)
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 | 161.08 g/mol | CAS Common Chemistry |
| 161.076 g/mol | RDKit | |
| 160.05340380799998 g/mol | RDKit | |
| Canonical SMILES | Cl.NCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=XXWCODXIQWIHQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | Putrescine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.5276 | RDKit |
| Molar Refractivity | 41.83880000000001 | RDKit |
