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Pentaethylenehexamine
CAS: 4067-16-7 | C10H28N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4067-16-7
Molecular Formula:
C10H28N6
Molecular Mass:
232.38 g/mol
Names and Synonyms:
Pentaethylenehexamine
3,6,9,12-Tetraazatetradecane-1,14-diamine
Pentaethylenehexamine
Pentaethylenehexaamine
1,4,7,10,13,16-Hexaazahexadecane
3,6,9,12-Tetraazatetradecamethylenediamine
1,2-Bis[[2-[(2-aminoethyl)amino]ethyl]amino]ethane
PEHA
Pentaethylene hexaamine
1,14-Diamino-3,6,9,12-tetraazatetradecane
Identifiers:
SMILES:
NCCNCCNCCNCCNCCN
InChI:
InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2
Key Properties
Boiling Point
380 °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 | 232.38 g/mol | CAS Common Chemistry |
| 232.37599999999998 g/mol | RDKit | |
| 232.23754489599997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentaethylenehexamine | CAS Common Chemistry |
| Boiling Point | 380 °C | CAS Common Chemistry |
| Canonical SMILES | NCCNCCNCCNCCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LSHROXHEILXKHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentaethylenehexamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.16 Ų | RDKit |
| LogP | -2.7377999999999965 | RDKit |
| Molar Refractivity | 69.58760000000002 | RDKit |
