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Hexylamine
CAS: 111-26-2 | C6H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-26-2
Molecular Formula:
C6H15N
Molecular Mass:
101.19 g/mol
Names and Synonyms:
Hexylamine
1-Hexanamine
Hexylamine
1-Aminohexane
n-Hexylamine
Mono-n-hexylamine
1-Hexylamine
ENT 16554
NSC 2590
1-Hexaneamine
Identifiers:
SMILES:
CCCCCCN
InChI:
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
Key Properties
Boiling Point
131-132 °C
CAS Common Chemistry
Melting Point
-22.9 °C
CAS Common Chemistry
Density
0.77 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.19 g/mol | CAS Common Chemistry |
| 101.19300000000001 g/mol | RDKit | |
| 101.12044947999999 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.77 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexylamine | CAS Common Chemistry |
| Boiling Point | 131-132 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMVXCPBXGZKUPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.9 °C | CAS Common Chemistry |
| Name | Hexylamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5253999999999999 | RDKit |
| Molar Refractivity | 33.19639999999998 | RDKit |
