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Molecule
Piperidinium Acetate
CAS: 4540-33-4 · C7H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4540-33-4
- Molecular Formula
- C7H15NO2
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
4540-33-4
SMILES
C1CCNCC1.CC(=O)O
InChI Key
RAIYODFGMLZUDF-UHFFFAOYSA-N
InChI
InChI=1S/C5H11N.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h6H,1-5H2;1H3,(H,3,4)
Names and Synonyms
- Piperidinium Acetate Common Name
- Piperidine, acetate (1:1) Synonym
- Piperidine, acetate Synonym
- Piperidinium acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.202 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9366 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C.N1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h6H,1-5H2;1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RAIYODFGMLZUDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperidinium acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.8507999999999998 | RDKit |
| 0.8508 | RDKit | |
| Molar Refractivity | 40.0305 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 145.11027872 g/mol | RDKit |
| Boiling Point | 96-98 °C @ 9 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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Quick conversion
MW = 145.20 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO2.
