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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 Mass:
143.23 g/mol
Names and Synonyms:
1-Piperidinepropanol
1-Piperidinepropanol
3-Piperidino-1-propanol
3-Piperidinopropanol
3-(1-Piperidinyl)propanol
1-(3-Hydroxypropyl)piperidine
3-(Piperidin-1-yl)propan-1-ol
NSC 66531
N-(3-Hydroxypropyl)piperidine
3-(1-Piperidyl)propan-1-ol
Identifiers:
SMILES:
OCCCN1CCCCC1
InChI:
InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2
Key Properties
Boiling Point
225-228 °C @ Press: 750 Torr
CAS Common Chemistry
Density
0.96 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 | 143.23 g/mol | CAS Common Chemistry |
| 143.131014164 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9585 g/cm3 @ Temp: 29 °C | CAS Common Chemistry | |
| Boiling Point | 225-228 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCN1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PLRXAFVBCHEMGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinepropanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 0.8547 | RDKit |
| Molar Refractivity | 41.993800000000014 | RDKit |
