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Molecule
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
Identifiers
CAS Registry Number
77538-19-3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChI Key
BYNVYIUJKRRNNC-UHFFFAOYSA-N
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
Names and Synonyms
- Glyceryl Behenate Synonym
- Docosanoic acid, ester with 1,2,3-propanetriol Synonym
- Glycerol behenate Synonym
- Glyceryl behenate Synonym
- Rikemal B 200 Synonym
- Glycerin behenate Synonym
- Docosanoin Synonym
- Poem B 200 Synonym
- Speziol GDB Pharma Synonym
- Kolliwax GDB Synonym
- Glycerin docosanoate Synonym
- Compritol 888CG Synonym
- Compritol 888CG-ATO Synonym
- Sunsoft 8100CK Synonym
- Speziol GDB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.69 g/mol | CAS Common Chemistry |
| 432.68600000000015 g/mol | RDKit | |
| 432.686 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 |
| 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 |
| 97.99 Ų | RDKit | |
| LogP | 6.224800000000008 | RDKit |
| 6.2248 | RDKit | |
| Molar Refractivity | 125.82820000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.96 | RDKit |
| Exact Mass | 432.38147476399985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 432.69 g/mol. Edit any field — others recompute live.
