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Molecule
Lactobionic Acid
CAS: 96-82-2 · C12H22O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-82-2
- Molecular Formula
- C12H22O12
- Molecular Mass
- 358.30 g/mol
Identifiers
CAS Registry Number
96-82-2
SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChI Key
JYTUSYBCFIZPBE-AMTLMPIISA-N
InChI
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
Names and Synonyms
- Lactobionic Acid Common Name
- D-Gluconic acid, 4-O-β-D-galactopyranosyl- Synonym
- Lactonic acid Synonym
- Lactobionic acid Synonym
- 4-O-β-D-Galactopyranosyl-D-gluconic acid Synonym
- 4-(β-D-Galactosido)-D-gluconic acid Synonym
- D-Lactobionic acid Synonym
- Galactosylgluconic acid Synonym
- 4-O-β-Galactopyranosyl-D-gluconic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.30 g/mol | CAS Common Chemistry |
| 358.29600000000005 g/mol | RDKit | |
| 358.296 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lactobionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JYTUSYBCFIZPBE-AMTLMPIISA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Lactobionic acid | 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 | 217.59999999999997 Ų | RDKit |
| 217.6 Ų | RDKit | |
| LogP | -5.668899999999993 | RDKit |
| -5.6689 | RDKit | |
| Molar Refractivity | 71.38220000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 358.1111261439999 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 = 358.30 g/mol. Edit any field — others recompute live.
