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Cadaverine
CAS: 462-94-2 | C5H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-94-2
Molecular Formula:
C5H14N2
Molecular Weight:
102.18100000000001 g/mol
Names and Synonyms:
Cadaverine
1,5-Amylene diamine
α,ω-Pentanediamine
1,5-Diamino-n-pentane
1,5-Pentamethylenediamine
Pentamethylenediamine
1,5-Diaminopentane
Cadaverine
1,5-Pentanediamine
Identifiers:
SMILES:
NCCCCCN
InChI:
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cadaverine None | Legacy Database |
| cas-boiling-point | 179 °C None | Legacy Database |
| cas-canonical-smile | NCCCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 9 °C None | Legacy Database |
| cas-name | Cadaverine None | Legacy Database |
| wikipedia-name | Cadaverine None | Legacy Database |
| LogP | 0.07410000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.18100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.959799999999994 | RDKit |
