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Molecule
Isomaltitol
CAS: 534-73-6 · C12H24O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 534-73-6
- Molecular Formula
- C12H24O11
- Molecular Mass
- 344.31 g/mol
Identifiers
CAS Registry Number
534-73-6
SMILES
OC[C@H](O)[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
SERLAGPUMNYUCK-YJOKQAJESA-N
InChI
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1
Names and Synonyms
- Isomaltitol Synonym
- D-Glucitol, 6-O-α-D-glucopyranosyl- Synonym
- Glucitol, 6-O-α-D-glucopyranosyl-, D- Synonym
- Isomaltitol Synonym
- 6-O-α-D-Glucopyranosyl-D-glucitol Synonym
- 6-O-α-D-Glucopyranosyl-D-sorbitol Synonym
- 1,6-GPS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.31 g/mol | CAS Common Chemistry |
| 344.313 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SERLAGPUMNYUCK-YJOKQAJESA-N | CAS Common Chemistry |
| Melting Point | 165.5-167 °C | CAS Common Chemistry |
| Name | Isomaltitol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 200.52999999999997 Ų | RDKit |
| 200.53 Ų | RDKit | |
| LogP | -5.761199999999992 | RDKit |
| -5.7612 | RDKit | |
| Molar Refractivity | 70.83220000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 344.13186158799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 344.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O11.
