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1-Piperidinepropanol
CAS: 104-58-5 | C8H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-58-5
Molecular Formula:
C8H17NO
Molecular Weight:
143.23 g/mol
Names and Synonyms:
1-Piperidinepropanol
3-(1-Piperidyl)propan-1-ol
N-(3-Hydroxypropyl)piperidine
NSC 66531
3-(Piperidin-1-yl)propan-1-ol
1-(3-Hydroxypropyl)piperidine
3-(1-Piperidinyl)propanol
3-Piperidinopropanol
3-Piperidino-1-propanol
1-Piperidinepropanol
Identifiers:
SMILES:
OCCCN1CCCCC1
InChI:
InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2
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 | 143.23 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.131014164 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8547 | RDKit |
| molecular_mass | 143.23 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 225-228 °C @ Press: 750 Torr None | Legacy Database |
| cas-canonical-smile | OCCCN1CCCCC1 None | Legacy Database |
| cas-density | 0.9585 g/cm3 @ Temp: 29 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PLRXAFVBCHEMGD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Piperidinepropanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.993800000000014 | RDKit |
