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Molecule
1-Acetylpiperidine
CAS: 618-42-8 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-42-8
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
618-42-8
SMILES
CC(=O)N1CCCCC1
InChI Key
KDISMIMTGUMORD-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3
Names and Synonyms
- 1-Acetylpiperidine Synonym
- Ethanone, 1-(1-piperidinyl)- Synonym
- Piperidine, 1-acetyl- Synonym
- 1-(1-Piperidinyl)ethanone Synonym
- Acetic acid, piperidide Synonym
- N-Acetylpiperidine Synonym
- 1-Acetylpiperidine Synonym
- Acetylpiperidide Synonym
- NSC 239 Synonym
- 1-(Piperidin-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.18700000000001 g/mol | RDKit | |
| 127.187 g/mol | RDKit | |
| Boiling Point | 226.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDISMIMTGUMORD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13.4 °C | CAS Common Chemistry |
| Name | 1-Acetylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.0188000000000001 | RDKit |
| 1.0188 | RDKit | |
| Molar Refractivity | 36.105 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 127.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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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 = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
