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Molecule
Β-Lactose
CAS: 5965-66-2 · C12H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5965-66-2
- Molecular Formula
- C12H22O11
- Molecular Mass
- 342.30 g/mol
Identifiers
CAS Registry Number
5965-66-2
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChI Key
GUBGYTABKSRVRQ-DCSYEGIMSA-N
InChI
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Names and Synonyms
- Β-Lactose Synonym
- β-D-Glucopyranose, 4-O-β-D-galactopyranosyl- Synonym
- Lactose, β- Synonym
- 4-O-β-D-Galactopyranosyl-β-D-glucopyranose Synonym
- β-Lactose Synonym
- β-D-Lactose Synonym
- Pharmatose DCL 40 Synonym
- Pharmatose DCL 21 Synonym
- Lactopress Synonym
- β-D-Galactose-(1→4)-β-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.30 g/mol | CAS Common Chemistry |
| 342.297 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GUBGYTABKSRVRQ-DCSYEGIMSA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | β-Lactose | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 189.52999999999997 Ų | RDKit |
| 189.53 Ų | RDKit | |
| LogP | -5.397199999999993 | RDKit |
| -5.3972 | RDKit | |
| Molar Refractivity | 68.61940000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 342.11621152399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 342.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O11.
