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Molecule
Sucrose Benzoate
CAS: 12738-64-6 · C19H28O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12738-64-6
- Molecular Formula
- C19H28O13
- Molecular Mass
- 464.42 g/mol
Identifiers
CAS Registry Number
12738-64-6
SMILES
O=C(O)c1ccccc1.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI Key
GYUJITDJMFVEPZ-AKSHDPDZSA-N
InChI
InChI=1S/C12H22O11.C7H6O2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;8-7(9)6-4-2-1-3-5-6/h4-11,13-20H,1-3H2;1-5H,(H,8,9)/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1
Names and Synonyms
- Sucrose Benzoate Synonym
- α-D-Glucopyranoside, β-D-fructofuranosyl, benzoate Synonym
- Sucrose benzoate Synonym
- Benzoylsaccharose Synonym
- Saccharose benzoate Synonym
- Uniplex 280 Synonym
- Uniplex 280CG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.42 g/mol | CAS Common Chemistry |
| 464.4200000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1.OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11.C7H6O2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;8-7(9)6-4-2-1-3-5-6/h4-11,13-20H,1-3H2;1-5H,(H,8,9)/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYUJITDJMFVEPZ-AKSHDPDZSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Sucrose benzoate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 226.82999999999998 Ų | RDKit |
| 226.83 Ų | RDKit | |
| LogP | -4.010799999999998 | RDKit |
| -4.0108 | RDKit | |
| Molar Refractivity | 102.04270000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 464.1529909559998 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
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MW = 464.42 g/mol. Edit any field — others recompute live.
