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Sucrose Acetate Isobutyrate
CAS: 126-13-6 | C40H62O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-13-6
Molecular Formula:
C40H62O19
Molecular Mass:
846.92 g/mol
Names and Synonyms:
Sucrose Acetate Isobutyrate
α-D-Glucopyranoside, 6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-β-D-fructofuranosyl, 6-acetate 2,3,4-tris(2-methylpropanoate)
Sucrose, diacetate hexaisobutyrate
Isobutyric acid, hexaester with sucrose diacetate
Sucrose acetate isobutyrate
SAIB
Saccharose acetate isobutyrate
Sucrose acetoisobutyrate
SAIB 100S
Sucrose acetate isobutanoate
SAIB FG
SAIB 100
E 444
Sustane SAIB MCT
Binester SAAB
Identifiers:
SMILES:
CC(=O)OC[C@H]1O[C@@](COC(=O)C(C)C)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChI:
InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
Key Properties
Density
1.15 g/cm³
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 | 846.92 g/mol | CAS Common Chemistry |
| 846.9170000000001 g/mol | RDKit | |
| 846.388529764 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.146 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC1OC(OC2(OC(COC(=O)C)C(OC(=O)C(C)C)C2OC(=O)C(C)C)COC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNEBZIJCDDCNRC-SWTLDUCYSA-N | CAS Common Chemistry |
| Name | Sucrose acetate isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 59 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 238.08999999999995 Ų | RDKit |
| LogP | 2.987400000000009 | RDKit |
| Molar Refractivity | 200.00299999999925 | RDKit |
