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Molecule
3-Hydroxy-1-Methylpiperidine
CAS: 3554-74-3 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3554-74-3
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
3554-74-3
SMILES
CN1CCCC(O)C1
InChI Key
UKANCZCEGQDKGF-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3
Names and Synonyms
- 3-Hydroxy-1-Methylpiperidine Synonym
- 3-Piperidinol, 1-methyl- Synonym
- 1-Methyl-3-piperidinol Synonym
- N-Methyl-3-hydroxypiperidine Synonym
- N-Methyl-3-piperidinol Synonym
- 3-Hydroxy-1-methylpiperidine Synonym
- 1-Methyl-3-hydroxypiperidine Synonym
- 3-Hydroxy-N-methylpiperidine Synonym
- (±)-1-Methyl-3-piperidinol Synonym
- (±)-3-Hydroxy-1-methylpiperidine Synonym
- rac-3-Hydroxy-1-methylpiperidine Synonym
- NSC 68348 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17599999999999 g/mol | RDKit | |
| 115.176 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9635 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1CN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKANCZCEGQDKGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hydroxy-1-methylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 0.07290000000000002 | RDKit |
| 0.0729 | RDKit | |
| Molar Refractivity | 32.737799999999986 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 | 79 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 115.18 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
