Back to Search
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
Names and Synonyms:
N-Dodecyl-2-Pyrrolidone
2-Pyrrolidinone, 1-dodecyl-
1-Dodecyl-2-pyrrolidinone
N-Dodecyl-2-pyrrolidinone
N-Lauryl-2-pyrrolidinone
1-Dodecyl-2-pyrrolidone
N-Dodecyl-2-pyrrolidone
N-Lauryl-2-pyrrolidone
1-Dodecylpyrrolidone
N-Dodecylpyrrolidone
Surfadone LP 300
1-Lauryl-2-pyrrolidone
N-Dodecylpyrrolidinone
AgsolEx 12
Laurylpyrrolidone
Flexidone 300
Identifiers:
SMILES:
CCCCCCCCCCCCN1CCCC1=O
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
Key Properties
Boiling Point
202-205 °C
CAS Common Chemistry
Melting Point
<4 °C
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 | 253.43 g/mol | CAS Common Chemistry |
| 253.42999999999992 g/mol | RDKit | |
| 253.240564612 g/mol | RDKit | |
| Boiling Point | 202-205 °C | CAS Common Chemistry |
| 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 |
| LogP | 4.529700000000004 | RDKit |
| Molar Refractivity | 77.65800000000006 | RDKit |
