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Molecule
1,12-Dodecanediamine
CAS: 2783-17-7 · C12H28N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2783-17-7
- Molecular Formula
- C12H28N2
- Molecular Mass
- 200.37 g/mol
Identifiers
CAS Registry Number
2783-17-7
SMILES
NCCCCCCCCCCCCN
InChI Key
QFTYSVGGYOXFRQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2
Names and Synonyms
- 1,12-Dodecanediamine Systematic Name
- 1,12-Dodecanediamine Synonym
- 1,12-Dodecamethylenediamine Synonym
- 1,12-Diaminododecane Synonym
- Dodecamethylenediamine Synonym
- 1,12-Dodecylenediamine Synonym
- 1,12-n-Dodecanediamine Synonym
- 1,12-Diamino-n-dodecane Synonym
- NSC 55050 Synonym
- NSC 59861 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.37 g/mol | CAS Common Chemistry |
| 200.36999999999995 g/mol | RDKit | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCCCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QFTYSVGGYOXFRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | 1,12-Dodecanediamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 2.804800000000001 | RDKit |
| 2.8048 | RDKit | |
| Molar Refractivity | 64.27880000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 200.22524889599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 200.37 g/mol. Edit any field — others recompute live.
