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Molecule
4-Piperidinemethanol
CAS: 6457-49-4 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6457-49-4
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
6457-49-4
SMILES
OCC1CCNCC1
InChI Key
XBXHCBLBYQEYTI-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2
Names and Synonyms
- 4-Piperidinemethanol Synonym
- 4-Piperidinemethanol Synonym
- 4-(Hydroxymethyl)piperidine Synonym
- (4-Piperidyl)methanol Synonym
- (4-Piperidinyl)methanol Synonym
- 4-Piperidine-1-methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17600000000002 g/mol | RDKit | |
| 115.176 g/mol | RDKit | |
| Canonical SMILES | OCC1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XBXHCBLBYQEYTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-62 °C | CAS Common Chemistry |
| Name | 4-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 | -0.021700000000000275 | RDKit |
| -0.0217 | RDKit | |
| Molar Refractivity | 32.67949999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.099714036 g/mol | RDKit |
| Boiling Point | 122 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 115.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
