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Molecule
Octamethylenediamine
CAS: 373-44-4 · C8H20N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 373-44-4
- Molecular Formula
- C8H20N2
- Molecular Mass
- 144.26 g/mol
Identifiers
CAS Registry Number
373-44-4
SMILES
NCCCCCCCCN
InChI Key
PWGJDPKCLMLPJW-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
Names and Synonyms
- Octamethylenediamine Common Name
- 1,8-Octanediamine Synonym
- 1,8-Diaminooctane Synonym
- Octamethylenediamine Synonym
- 1,8-Octamethylenediamine Synonym
- 1,8-Octylenediamine Synonym
- 1,8-Diamino-n-octane Synonym
- α,ω-Octanediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 52 °C | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWGJDPKCLMLPJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 144.26 g/mol | CAS Common Chemistry |
| 144.262 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octamethylenediamine | CAS Common Chemistry |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCCCCN | CAS Common Chemistry |
| Name | 1,8-Octanediamine | CAS Common Chemistry |
| Octamethylenediamine | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.2444000000000002 | RDKit |
| 1.2444 | RDKit | |
| Molar Refractivity | 45.81080000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.16264864 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 = 144.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20N2.
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1,4-Butanediamine, N1,N1-diethyl-
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N,N′-Diisopropylethylenediamine
CAS 4013-94-9
1,3-Butanediamine, N1,N1,N3,N3-tetramethyl-
CAS 97-84-7
