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6-Amino-1-Hexanol
CAS: 4048-33-3 | C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4048-33-3
Molecular Formula:
C6H15NO
Molecular Weight:
117.192 g/mol
Names and Synonyms:
6-Amino-1-Hexanol
NSC 91538
1-Amino-6-hydroxyhexane
6-Hydroxy-1-hexylamine
6-Aminohexanol
6-Hydroxy-1-hexanamine
6-Hexanolamine
6-Hydroxyhexylamine
1-Amino-6-hexanol
6-Aminohexyl alcohol
6-Amino-1-hexanol
1-Hexanol, 6-amino-
Identifiers:
SMILES:
NCCCCCCO
InChI:
InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.192 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4978000000000001 | RDKit |
| molecular_mass | 117.19 g/mol | Legacy Database |
| cas-boiling-point | 140-150 °C @ Press: 17 Torr None | Legacy Database |
| cas-canonical-smile | OCCCCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SUTWPJHCRAITLU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52-54 °C None | Legacy Database |
| cas-name | 6-Amino-1-hexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.6082 | RDKit |
