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Molecule
Isomaltulose
CAS: 13718-94-0 · C12H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13718-94-0
- Molecular Formula
- C12H22O11
- Molecular Mass
- 342.30 g/mol
Identifiers
CAS Registry Number
13718-94-0
SMILES
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
RJPPRBMGVWEZRR-WTZPKTTFSA-N
InChI
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Names and Synonyms
- Isomaltulose Common Name
- D-Fructose, 6-O-α-D-glucopyranosyl- Synonym
- Fructose, 6-O-α-D-glucopyranosyl-, D- Synonym
- Palatinose Synonym
- 6-O-α-D-Glucopyranosyl-D-fructose Synonym
- Isomaltulose Synonym
- Galen IQ Synonym
- Palatinose IC Synonym
- Palatinose ICP Synonym
- Palatinose SD Synonym
- Palatinose PST-N Synonym
- MS-C 4 Synonym
- Palatinose PST-NP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.30 g/mol | CAS Common Chemistry |
| 342.29699999999997 g/mol | RDKit | |
| 342.297 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isomaltulose | CAS Common Chemistry |
| Canonical SMILES | O=C(CO)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJPPRBMGVWEZRR-WTZPKTTFSA-N | CAS Common Chemistry |
| Name | Palatinose | CAS Common Chemistry |
| Isomaltulose | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 197.36999999999998 Ų | RDKit |
| 197.37 Ų | RDKit | |
| LogP | -5.552999999999993 | RDKit |
| -5.553 | RDKit | |
| Molar Refractivity | 69.83240000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 342.11621152399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 342.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O11.
