(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol

• ChemBase ID: 127510
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
• InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: galactitol
• Synonyms: (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol; Dulcite; Galactitol; Dulcitol; D-Galactitol; Dulcitol; Galactitol; (2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol; 己六醇; 半乳糖醇; 卫矛醇; 甜醇

Database IDs

• CAS Number: 608-66-2
• EC Number: 210-165-2
• MDL Number: MFCD00064288
• Beilstein Number: 1721903
• Merck Index: 144332
• PubChem SID: 24893220; 162221829
• PubChem CID: 11850
• CHEBI ID: 16813
• CHEMBL: 1773904
• Chemspider ID: 11357
• Wikipedia Title: Galactitol

CALCULATED PROPERTIES

• Acid pKa: 12.585201
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7300189
• LogD (pH = 7.4): -3.7300217
• Log P: -3.7300189
• Molar Refractivity: 38.4036 cm^3
• Polarizability: 15.776147 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C; 185-189 °C; 187-191°C
• Boiling Point: 275-280°C/1mm
• Density: 1.47
• Hydrophobicity(logP): -2.046
• Sweetness: <0.6 × sucrose

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (HPLC); 95%; 95+%; 97%
• Grade: for microbiology
• Ignition Residue: ≤0.05%
• Empirical Formula (Hill Notation): C6H14O6

DETAILS

Sigma Aldrich - D0256

Biochem/physiol Actions
A sugar alcohol and slightly sweet tastant for human taste cells.
Packaging
10 mg in autosmp vl
Application
Dulcitol (Galactitol), a sugar alcohol derived through reduction of galatose, is studied to determine its role and mechanisms in pathologies such as cataract formation, hepatosplenomegaly and mental retardation. Galactitol is used as a substrate to identify, differentiate and characterize galactitol dehydrogenase(s).
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D0256.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D0256.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - D223158

Biochem/physiol Actions
A sugar alcohol and slightly sweet tastant for human taste cells.

Sigma Aldrich - 44590

Biochem/physiol Actions
A sugar alcohol and slightly sweet tastant for human taste cells.