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Molecule
D-Tagatose
CAS: 87-81-0 · C6H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-81-0
- Molecular Formula
- C6H12O6
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
87-81-0
SMILES
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO
InChI Key
BJHIKXHVCXFQLS-PQLUHFTBSA-N
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
Names and Synonyms
- D-Tagatose Common Name
- D-Tagatose Synonym
- Tagatose, D- Synonym
- D-lyxo-2-Hexulose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15599999999998 g/mol | RDKit | |
| 180.156 g/mol | RDKit | |
| Canonical SMILES | O=C(CO)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N | CAS Common Chemistry |
| Melting Point | 134.5 °C | CAS Common Chemistry |
| Name | D-Tagatose | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22000000000001 Ų | RDKit |
| 118.22 Ų | RDKit | |
| LogP | -3.3772000000000006 | RDKit |
| -3.3772 | RDKit | |
| Molar Refractivity | 37.199 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 180.063388104 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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O6.
