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Molecule
Cyclododecanamine
CAS: 1502-03-0 · C12H25N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1502-03-0
- Molecular Formula
- C12H25N
- Molecular Mass
- 183.34 g/mol
Identifiers
CAS Registry Number
1502-03-0
SMILES
NC1CCCCCCCCCCC1
InChI Key
HBGGBCVEFUPUNY-UHFFFAOYSA-N
InChI
InChI=1S/C12H25N/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,13H2
Names and Synonyms
- Cyclododecanamine Synonym
- Cyclododecanamine Synonym
- Cyclododecylamine Synonym
- NSC 524958 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.34 g/mol | CAS Common Chemistry |
| 183.33899999999997 g/mol | RDKit | |
| 183.339 g/mol | RDKit | |
| Boiling Point | 125-140 °C | CAS Common Chemistry |
| Canonical SMILES | NC1CCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H25N/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HBGGBCVEFUPUNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Cyclododecanamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.618400000000003 | RDKit |
| 3.6184 | RDKit | |
| Molar Refractivity | 58.76240000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.19869979999999 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 = 183.34 g/mol. Edit any field — others recompute live.
