Back to Search
Molecule
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
Identifiers
CAS Registry Number
126-13-6
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 Key
ZNEBZIJCDDCNRC-SWTLDUCYSA-N
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
Names and Synonyms
- Sucrose Acetate Isobutyrate Common Name
- 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) Synonym
- Sucrose, diacetate hexaisobutyrate Synonym
- Isobutyric acid, hexaester with sucrose diacetate Synonym
- Sucrose acetate isobutyrate Synonym
- SAIB Synonym
- Saccharose acetate isobutyrate Synonym
- Sucrose acetoisobutyrate Synonym
- SAIB 100S Synonym
- Sucrose acetate isobutanoate Synonym
- SAIB FG Synonym
- SAIB 100 Synonym
- E 444 Synonym
- Sustane SAIB MCT Synonym
- Binester SAAB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 846.92 g/mol | CAS Common Chemistry |
| 846.9170000000001 g/mol | RDKit | |
| 846.917 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.146 g/cm3 @ 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 |
| 238.09 Ų | RDKit | |
| LogP | 2.987400000000009 | RDKit |
| 2.9874 | RDKit | |
| Molar Refractivity | 200.00299999999925 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 846.388529764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 846.92 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
