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Lactitol Monohydrate
CAS: 81025-04-9 | C12H26O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81025-04-9
Molecular Formula:
C12H26O12
Molecular Mass:
362.33 g/mol
Names and Synonyms:
Lactitol Monohydrate
D-Glucitol, 4-O-β-D-galactopyranosyl-, hydrate (1:1)
D-Glucitol, 4-O-β-D-galactopyranosyl-, monohydrate
Lactitol monohydrate
Exportal
4-O-β-D-Galactopyranosyl-D-glucitol monohydrate
Identifiers:
SMILES:
O.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChI:
InChI=1S/C12H24O11.H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;/h4-21H,1-3H2;1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;/m0./s1
Key Properties
Melting Point
94-97 °C
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 | 362.33 g/mol | CAS Common Chemistry |
| 362.3280000000001 g/mol | RDKit | |
| 362.1424262719999 g/mol | RDKit | |
| Canonical SMILES | O.OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O11.H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;/h4-21H,1-3H2;1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXMBXZRLTPSWCR-XBLONOLSSA-N | CAS Common Chemistry |
| Melting Point | 94-97 °C | CAS Common Chemistry |
| Name | Lactitol monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 232.02999999999997 Ų | RDKit |
| LogP | -6.585899999999991 | RDKit |
| Molar Refractivity | 74.44600000000003 | RDKit |
