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Hexamethylenediamine
CAS: 124-09-4 | C6H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-09-4
Molecular Formula:
C6H16N2
Molecular Weight:
116.20800000000001 g/mol
Names and Synonyms:
Hexamethylenediamine
Dytek HMD
6-Aminohexylamine
Dytek 70
RT Advancure HD
Advancure
80HMD
NSC 9257
Hi Perm
V 1
α,ω-Hexanediamine
Hexylenediamine
1,6-Diamino-n-hexane
1,6-Hexylenediamine
HMDA
Hexamethylenediamine
1,6-Diaminohexane
1,6-Hexanediamine
Identifiers:
SMILES:
NCCCCCCN
InChI:
InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
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 | 116.21 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hexamethylenediamine None | Legacy Database |
| cas-boiling-point | 205 °C None | Legacy Database |
| cas-canonical-smile | NCCCCCCN None | Legacy Database |
| cas-density | 0.93 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NAQMVNRVTILPCV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42 °C None | Legacy Database |
| cas-name | Hexamethylenediamine None | Legacy Database |
| wikipedia-name | Hexamethylenediamine None | Legacy Database |
| LogP | 0.46420000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.20800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.13134851199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 36.57679999999999 | RDKit |
