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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 Mass:
102.18 g/mol
Names and Synonyms:
Cadaverine
1,5-Pentanediamine
Cadaverine
1,5-Diaminopentane
Pentamethylenediamine
1,5-Pentamethylenediamine
1,5-Diamino-n-pentane
α,ω-Pentanediamine
1,5-Amylene diamine
Identifiers:
SMILES:
NCCCCCN
InChI:
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Melting Point
9 °C
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 | 102.18 g/mol | CAS Common Chemistry |
| 102.18100000000001 g/mol | RDKit | |
| 102.11569844799999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cadaverine | CAS Common Chemistry |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Cadaverine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.07410000000000017 | RDKit |
| Molar Refractivity | 31.959799999999994 | RDKit |
