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Molecule
N-Dodecyl-2-Pyrrolidone
CAS: 2687-96-9 · C16H31NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2687-96-9
- Molecular Formula
- C16H31NO
- Molecular Mass
- 253.43 g/mol
Identifiers
CAS Registry Number
2687-96-9
SMILES
CCCCCCCCCCCCN1CCCC1=O
InChI Key
NJPQAIBZIHNJDO-UHFFFAOYSA-N
InChI
InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3
Names and Synonyms
- N-Dodecyl-2-Pyrrolidone Common Name
- 2-Pyrrolidinone, 1-dodecyl- Synonym
- 1-Dodecyl-2-pyrrolidinone Synonym
- N-Dodecyl-2-pyrrolidinone Synonym
- N-Lauryl-2-pyrrolidinone Synonym
- 1-Dodecyl-2-pyrrolidone Synonym
- N-Dodecyl-2-pyrrolidone Synonym
- N-Lauryl-2-pyrrolidone Synonym
- 1-Dodecylpyrrolidone Synonym
- N-Dodecylpyrrolidone Synonym
- Surfadone LP 300 Synonym
- 1-Lauryl-2-pyrrolidone Synonym
- N-Dodecylpyrrolidinone Synonym
- AgsolEx 12 Synonym
- Laurylpyrrolidone Synonym
- Flexidone 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 202-205 °C | CAS Common Chemistry |
| Molecular Mass | 253.43 g/mol | CAS Common Chemistry |
| 253.42999999999992 g/mol | RDKit | |
| Canonical SMILES | O=C1N(CCC1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJPQAIBZIHNJDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <4 °C | CAS Common Chemistry |
| Name | N-Dodecyl-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.529700000000004 | RDKit |
| 4.5297 | RDKit | |
| Molar Refractivity | 77.65800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 253.240564612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 253.43 g/mol. Edit any field — others recompute live.
