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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
Names and Synonyms:
3-Methoxypiperidine
Piperidine, 3-methoxy-
3-Methoxypiperidine
Identifiers:
SMILES:
COC1CCCNC1
InChI:
InChI=1S/C6H13NO/c1-8-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
Key Properties
Boiling Point
159-160 °C @ Press: 748 Torr
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 | |
| Boiling Point | 159-160 °C @ Press: 748 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.38479999999999986 | RDKit |
| Molar Refractivity | 32.900699999999986 | RDKit |
