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N-Octylpyrrolidone
CAS: 2687-94-7 | C12H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2687-94-7
Molecular Formula:
C12H23NO
Molecular Mass:
197.32 g/mol
Names and Synonyms:
N-Octylpyrrolidone
2-Pyrrolidinone, 1-octyl-
1-Octyl-2-pyrrolidinone
N-Octylpyrrolidone
N-Octyl-2-pyrrolidone
Surfadone LP 100
N-Octylpyrrolidinone
N-Octyl-2-pyrrolidinone
AgsolEx 8
N-Octylbutyrolactam
1-Octyl-2-pyrrolidone
ISP-LP 100
N-n-Octyl-α-pyrrolidone
LP 100
N-n-Octyl-2-pyrrolidone
Flexidone 100
Identifiers:
SMILES:
CCCCCCCCN1CCCC1=O
InChI:
InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
Key Properties
Boiling Point
170-172 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
0.92 g/cm³
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 | 197.32 g/mol | CAS Common Chemistry |
| 197.32199999999997 g/mol | RDKit | |
| 197.177964356 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 170-172 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1N(CCC1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPPOGHDFAVQKLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | N-Octylpyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.9693000000000014 | RDKit |
| Molar Refractivity | 59.19000000000005 | RDKit |
