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5-Amino-1-Pentanol
CAS: 2508-29-4 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2508-29-4
Molecular Formula:
C5H13NO
Molecular Weight:
103.16499999999999 g/mol
Names and Synonyms:
5-Amino-1-Pentanol
1-Amino-5-hydroxypentane
5-Hydroxy-1-pentanamine
Pentanolamine
1-Amino-5-pentanol
5-Hydroxypentylamine
5-Aminopentanol
5-Amino-1-pentanol
1-Pentanol, 5-amino-
Identifiers:
SMILES:
NCCCCCO
InChI:
InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.17 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 221.5 °C None | Legacy Database |
| cas-canonical-smile | OCCCCCN None | Legacy Database |
| cas-density | 0.9488 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LQGKDMHENBFVRC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 38.5 °C None | Legacy Database |
| cas-name | 5-Amino-1-pentanol None | Legacy Database |
| LogP | 0.10769999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.16499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.99119999999999 | RDKit |
