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Molecule
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
Identifiers
CAS Registry Number
2687-94-7
SMILES
CCCCCCCCN1CCCC1=O
InChI Key
WPPOGHDFAVQKLN-UHFFFAOYSA-N
InChI
InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
Names and Synonyms
- N-Octylpyrrolidone Common Name
- 2-Pyrrolidinone, 1-octyl- Synonym
- 1-Octyl-2-pyrrolidinone Synonym
- N-Octylpyrrolidone Synonym
- N-Octyl-2-pyrrolidone Synonym
- Surfadone LP 100 Synonym
- N-Octylpyrrolidinone Synonym
- N-Octyl-2-pyrrolidinone Synonym
- AgsolEx 8 Synonym
- N-Octylbutyrolactam Synonym
- 1-Octyl-2-pyrrolidone Synonym
- ISP-LP 100 Synonym
- N-n-Octyl-α-pyrrolidone Synonym
- LP 100 Synonym
- N-n-Octyl-2-pyrrolidone Synonym
- Flexidone 100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.32 g/mol | CAS Common Chemistry |
| 197.32199999999997 g/mol | RDKit | |
| 197.322 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 | 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.9693000000000014 | RDKit |
| 2.9693 | RDKit | |
| Molar Refractivity | 59.19000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 197.177964356 g/mol | RDKit |
| Boiling Point | 170-172 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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MW = 197.32 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
