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Molecule
Trihexylamine
CAS: 102-86-3 · C18H39N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-86-3
- Molecular Formula
- C18H39N
- Molecular Mass
- 269.52 g/mol
Identifiers
CAS Registry Number
102-86-3
SMILES
CCCCCCN(CCCCCC)CCCCCC
InChI Key
DIAIBWNEUYXDNL-UHFFFAOYSA-N
InChI
InChI=1S/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3
Names and Synonyms
- Trihexylamine Common Name
- 1-Hexanamine, N,N-dihexyl- Synonym
- Trihexylamine Synonym
- N,N-Dihexyl-1-hexanamine Synonym
- Tri-n-hexylamine Synonym
- NSC 409786 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.52 g/mol | CAS Common Chemistry |
| 269.51699999999994 g/mol | RDKit | |
| 269.517 g/mol | RDKit | |
| Boiling Point | 261.7 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCC)(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIAIBWNEUYXDNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trihexylamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 6.029300000000007 | RDKit |
| 6.0293 | RDKit | |
| Molar Refractivity | 88.86600000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 269.308250248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 269.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H39N.
