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Glyceryl Behenate
CAS: 77538-19-3 | C25H52O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77538-19-3
Molecular Formula:
C25H52O5
Molecular Mass:
432.69 g/mol
Names and Synonyms:
Glyceryl Behenate
Docosanoic acid, ester with 1,2,3-propanetriol
Glycerol behenate
Glyceryl behenate
Rikemal B 200
Glycerin behenate
Docosanoin
Poem B 200
Speziol GDB Pharma
Kolliwax GDB
Glycerin docosanoate
Compritol 888CG
Compritol 888CG-ATO
Sunsoft 8100CK
Speziol GDB
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChI:
InChI=1S/C22H44O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3-6H,1-2H2
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 | 432.69 g/mol | CAS Common Chemistry |
| 432.68600000000015 g/mol | RDKit | |
| 432.38147476399985 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glyceryl_behenate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCC.OCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C22H44O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BYNVYIUJKRRNNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycerol behenate | CAS Common Chemistry |
| Glyceryl behenate | CAS Common Chemistry | |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 6.224800000000008 | RDKit |
| Molar Refractivity | 125.82820000000011 | RDKit |
