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1,7-Heptanediamine
CAS: 646-19-5 | C7H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
646-19-5
Molecular Formula:
C7H18N2
Molecular Weight:
130.23499999999999 g/mol
Names and Synonyms:
1,7-Heptanediamine
1,7-Heptanediamine
1,7-Diaminoheptane
Heptamethylenediamine
1,7-Heptamethylenediamine
1,7-Diamino-n-heptane
1,9-Diazanonane
α,ω-Heptanediamine
NSC 45777
(7-Aminoheptyl)amine
Identifiers:
SMILES:
NCCCCCCCN
InChI:
InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.23499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.146998576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8543000000000001 | RDKit |
| molecular_mass | 130.24 g/mol | Legacy Database |
| cas-boiling-point | 224 °C None | Legacy Database |
| cas-canonical-smile | NCCCCCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PWSKHLMYTZNYKO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28.9 °C None | Legacy Database |
| cas-name | 1,7-Heptanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.1938 | RDKit |
