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Molecule
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
Identifiers
CAS Registry Number
333-93-7
SMILES
Cl.Cl.NCCCCN
InChI Key
XXWCODXIQWIHQN-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
Names and Synonyms
- Putrescine Dihydrochloride Common Name
- 1,4-Butanediamine, hydrochloride (1:2) Synonym
- 1,4-Butanediamine, dihydrochloride Synonym
- Putrescine dihydrochloride Synonym
- Putrescine hydrochloride Synonym
- 1,4-Diaminobutane dihydrochloride Synonym
- Tetramethylenediamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.08 g/mol | CAS Common Chemistry |
| 161.076 g/mol | RDKit | |
| 161.07 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 160.05340380799998 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
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MW = 161.08 g/mol. Edit any field — others recompute live.
