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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 Weight:
115.17600000000002 g/mol
Names and Synonyms:
3-Piperidinemethanol
(3-Piperidyl)methanol
(Piperidin-3-yl)methanol
(3-Piperidinyl)methanol
3-(Hydroxymethyl)piperidine
3-Pipecolin-α-ol
3-Piperidinemethanol
Identifiers:
SMILES:
OCC1CCCNC1
InChI:
InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 115.18 g/mol | Legacy Database |
density | 1.03 g/cm³ | Legacy Database |
cas-boiling-point | 106-107 °C @ Press: 3.5 Torr None | Legacy Database |
cas-canonical-smile | OCC1CNCCC1 None | Legacy Database |
cas-density | 1.0263 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2 None | Legacy Database |
cas-inchi-key | InChIKey=VUNPWIPIOOMCPT-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 61 °C None | Legacy Database |
cas-name | 3-Piperidinemethanol None | Legacy Database |
LogP | -0.02170000000000022 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 115.17600000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 32.26 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 32.67949999999999 | RDKit |