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N-Cyclohexyl-2-Pyrrolidone
CAS: 6837-24-7 | C10H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6837-24-7
Molecular Formula:
C10H17NO
Molecular Mass:
167.25 g/mol
Names and Synonyms:
N-Cyclohexyl-2-Pyrrolidone
2-Pyrrolidinone, 1-cyclohexyl-
1-Cyclohexyl-2-pyrrolidinone
N-Cyclohexylpyrrolidone
N-Cyclohexylpyrrolidinone
N-Cyclohexyl-2-pyrrolidinone
1-Cyclohexyl-2-pyrrolidone
N-Cyclohexyl-2-pyrrolidone
CHP
Identifiers:
SMILES:
O=C1CCCN1C1CCCCC1
InChI:
InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2
Key Properties
Boiling Point
94-97 °C @ Press: 0.5 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 | 167.25 g/mol | CAS Common Chemistry |
| 167.25199999999998 g/mol | RDKit | |
| 167.131014164 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Cyclohexyl-2-pyrrolidone | CAS Common Chemistry |
| Boiling Point | 94-97 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1N(CCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PZYDAVFRVJXFHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Cyclohexyl-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.9415000000000002 | RDKit |
| Molar Refractivity | 47.82000000000003 | RDKit |
