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Molecule
1,7-Heptanediamine
CAS: 646-19-5 · C7H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 646-19-5
- Molecular Formula
- C7H18N2
- Molecular Mass
- 130.24 g/mol
Identifiers
CAS Registry Number
646-19-5
SMILES
NCCCCCCCN
InChI Key
PWSKHLMYTZNYKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2
Names and Synonyms
- 1,7-Heptanediamine Synonym
- 1,7-Heptanediamine Synonym
- 1,7-Diaminoheptane Synonym
- Heptamethylenediamine Synonym
- 1,7-Heptamethylenediamine Synonym
- 1,7-Diamino-n-heptane Synonym
- 1,9-Diazanonane Synonym
- α,ω-Heptanediamine Synonym
- NSC 45777 Synonym
- (7-Aminoheptyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.24 g/mol | CAS Common Chemistry |
| 130.23499999999999 g/mol | RDKit | |
| 130.235 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 |
| 0.8543 | RDKit | |
| Molar Refractivity | 41.1938 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H18N2.
