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Molecule
Dihexylamine
CAS: 143-16-8 · C12H27N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143-16-8
- Molecular Formula
- C12H27N
- Molecular Mass
- 185.36 g/mol
Identifiers
CAS Registry Number
143-16-8
SMILES
CCCCCCNCCCCCC
InChI Key
PXSXRABJBXYMFT-UHFFFAOYSA-N
InChI
InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3
Names and Synonyms
- Dihexylamine Common Name
- 1-Hexanamine, N-hexyl- Synonym
- Dihexylamine Synonym
- N-Hexyl-1-hexanamine Synonym
- Di-n-hexylamine Synonym
- N,N-Dihexylamine Synonym
- N-Hexylhexanamine Synonym
- Bis(1-hexyl)amine Synonym
- NSC 7498 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.36 g/mol | CAS Common Chemistry |
| 185.35499999999996 g/mol | RDKit | |
| 185.355 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7880 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 236 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXSXRABJBXYMFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13.1 °C | CAS Common Chemistry |
| Name | Dihexylamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.736600000000003 | RDKit |
| 3.7366 | RDKit | |
| Molar Refractivity | 61.15370000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.21434986399998 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 = 185.36 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27N.
