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Molecule
Triheptylamine
CAS: 2411-36-1 · C21H45N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2411-36-1
- Molecular Formula
- C21H45N
- Molecular Mass
- 311.60 g/mol
Identifiers
CAS Registry Number
2411-36-1
SMILES
CCCCCCCN(CCCCCCC)CCCCCCC
InChI Key
CLZGJKHEVKJLLS-UHFFFAOYSA-N
InChI
InChI=1S/C21H45N/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3/h4-21H2,1-3H3
Names and Synonyms
- Triheptylamine Synonym
- 1-Heptanamine, N,N-diheptyl- Synonym
- Triheptylamine Synonym
- N,N-Diheptyl-1-heptanamine Synonym
- Tri-n-heptylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.60 g/mol | CAS Common Chemistry |
| 311.59800000000007 g/mol | RDKit | |
| 311.598 g/mol | RDKit | |
| Boiling Point | 330 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCCC)(CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H45N/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3/h4-21H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLZGJKHEVKJLLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triheptylamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 7.199600000000009 | RDKit |
| 7.1996 | RDKit | |
| Molar Refractivity | 102.7170000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 311.35520044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
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MW = 311.60 g/mol. Edit any field — others recompute live.
