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Molecule
Heptadecylamine
CAS: 4200-95-7 · C17H37N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4200-95-7
- Molecular Formula
- C17H37N
- Molecular Mass
- 255.49 g/mol
Identifiers
CAS Registry Number
4200-95-7
SMILES
CCCCCCCCCCCCCCCCCN
InChI Key
KAJZYANLDWUIES-UHFFFAOYSA-N
InChI
InChI=1S/C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-18H2,1H3
Names and Synonyms
- Heptadecylamine Common Name
- 1-Heptadecanamine Synonym
- Heptadecylamine Synonym
- n-Heptadecylamine Synonym
- Margarylamine Synonym
- 1-Aminoheptadecane Synonym
- NSC 91524 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.49 g/mol | CAS Common Chemistry |
| 255.4899999999999 g/mol | RDKit | |
| Boiling Point | 336 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAJZYANLDWUIES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | Heptadecylamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 5.816500000000005 | RDKit |
| 5.8165 | RDKit | |
| Molar Refractivity | 83.98340000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 255.292600184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 255.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H37N.
