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Methyl Glucose Sesquistearate
CAS: 68936-95-8 | C25H50O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68936-95-8
Molecular Formula:
C25H50O8
Molecular Mass:
478.67 g/mol
Names and Synonyms:
Methyl Glucose Sesquistearate
D-Glucopyranoside, methyl, octadecanoate (2:3)
Glucate SS
Methyl glucose sesquistearate
Grillocose PS
Tego Care PS
Methyl glucoside sesquistearate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)O.COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C18H36O2.C7H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h2-17H2,1H3,(H,19,20);3-11H,2H2,1H3/t;3-,4-,5+,6-,7?/m.1/s1
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 | 478.67 g/mol | CAS Common Chemistry |
| 478.6670000000001 g/mol | RDKit | |
| 478.35056855999983 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCC.OCC1OC(OC)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O2.C7H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h2-17H2,1H3,(H,19,20);3-11H,2H2,1H3/t;3-,4-,5+,6-,7?/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IIFBWSMAHOUHPB-VBCATWOOSA-N | CAS Common Chemistry |
| Name | Methyl glucose sesquistearate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 136.68 Ų | RDKit |
| LogP | 3.765200000000003 | RDKit |
| Molar Refractivity | 127.9580000000001 | RDKit |
