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Palmitoylethanolamide
CAS: 544-31-0 | C18H37NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-31-0
Molecular Formula:
C18H37NO2
Molecular Mass:
299.50 g/mol
Names and Synonyms:
Palmitoylethanolamide
Hexadecanamide, N-(2-hydroxyethyl)-
N-(2-Hydroxyethyl)hexadecanamide
N-(2-Hydroxyethyl)palmitamide
Palmidrol
Palmitoylethanolamide
Palmitic acid monoethanolamide
(Hydroxyethyl)palmitamide
Impulsin
Palmitic monoethanolamide
Loramine P 256
2-Palmitamidoethanol
N-Palmitoylethanolamine
2-(Palmitoylamino)ethanol
N-Hexadecanoylethanolamine
AM 3112
NSC 23320
Mackpeart DR 14V
PEA-um
Palmitic acid ethanolamide
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC(O)=NCCO
InChI:
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Key Properties
Melting Point
98.5 °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 | 299.50 g/mol | CAS Common Chemistry |
| 299.499 g/mol | RDKit | |
| 299.282429424 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Palmitoylethanolamide | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCO)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=HXYVTAGFYLMHSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | Palmitoylethanolamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| LogP | 5.416500000000005 | RDKit |
| Molar Refractivity | 92.32860000000007 | RDKit |
