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3-Piperidinemethanol
CAS: 4606-65-9 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4606-65-9
Molecular Formula:
C6H13NO
Molecular Mass:
115.18 g/mol
Names and Synonyms:
3-Piperidinemethanol
3-Piperidinemethanol
3-Pipecolin-α-ol
3-(Hydroxymethyl)piperidine
(3-Piperidinyl)methanol
(Piperidin-3-yl)methanol
(3-Piperidyl)methanol
Identifiers:
SMILES:
OCC1CCCNC1
InChI:
InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2
Key Properties
Boiling Point
106-107 °C @ Press: 3.5 Torr
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Density
1.03 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 | 115.18 g/mol | CAS Common Chemistry |
| 115.17600000000002 g/mol | RDKit | |
| 115.099714036 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0263 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 106-107 °C @ Press: 3.5 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VUNPWIPIOOMCPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 3-Piperidinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | -0.02170000000000022 | RDKit |
| Molar Refractivity | 32.67949999999999 | RDKit |
