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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 Mass:
130.24 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
Key Properties
Boiling Point
224 °C
CAS Common Chemistry
Melting Point
28.9 °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 | 130.24 g/mol | CAS Common Chemistry |
| 130.23499999999999 g/mol | RDKit | |
| 130.146998576 g/mol | RDKit | |
| Boiling Point | 224 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWSKHLMYTZNYKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.9 °C | CAS Common Chemistry |
| Name | 1,7-Heptanediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.8543000000000001 | RDKit |
| Molar Refractivity | 41.1938 | RDKit |
