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Molecule
3-Methoxypiperidine
CAS: 4045-29-8 · C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4045-29-8
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
4045-29-8
SMILES
COC1CCCNC1
InChI Key
MRWRHHSVHWCISU-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c1-8-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
Names and Synonyms
- 3-Methoxypiperidine Systematic Name
- Piperidine, 3-methoxy- Synonym
- 3-Methoxypiperidine 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 | O(C)C1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c1-8-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRWRHHSVHWCISU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxypiperidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 0.38479999999999986 | RDKit |
| 0.3848 | RDKit | |
| Molar Refractivity | 32.900699999999986 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 | 159-160 °C @ 748 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
