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Molecule
6-Amino-1-Hexanol
CAS: 4048-33-3 · C6H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4048-33-3
- Molecular Formula
- C6H15NO
- Molecular Mass
- 117.19 g/mol
Identifiers
CAS Registry Number
4048-33-3
SMILES
NCCCCCCO
InChI Key
SUTWPJHCRAITLU-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2
Names and Synonyms
- 6-Amino-1-Hexanol Systematic Name
- 6-Aminohexanol Synonym
- 1-Hexanol, 6-amino- Synonym
- 6-Amino-1-hexanol Synonym
- 6-Aminohexyl alcohol Synonym
- 1-Amino-6-hexanol Synonym
- 6-Hydroxyhexylamine Synonym
- 6-Hexanolamine Synonym
- 6-Hydroxy-1-hexanamine Synonym
- 6-Hydroxy-1-hexylamine Synonym
- 1-Amino-6-hydroxyhexane Synonym
- NSC 91538 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.19 g/mol | CAS Common Chemistry |
| 117.192 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SUTWPJHCRAITLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | 6-Amino-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.4978000000000001 | RDKit |
| 0.4978 | RDKit | |
| Molar Refractivity | 34.6082 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.1153641 g/mol | RDKit |
| Boiling Point | 140-150 °C @ 17 Torr | CAS Common Chemistry |
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 = 117.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO.
