1,3,4,5,6-pentahydroxyhexan-2-one

• ChemBase ID: 279348
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C(C(C(O)CO)O)(C(=O)CO)O
• Canonical SMILES: OCC(C(C(C(=O)CO)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
• InChIKey: BJHIKXHVCXFQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,5,6-pentahydroxyhexan-2-one
• IUPAC Traditional name: sorbose
• Synonyms: 1,3,4,5,6-pentahydroxyhexan-2-one

Database IDs

• MDL Number: MFCD01790408
• PubChem SID: 164335258
• PubChem CID: 1101

CALCULATED PROPERTIES

• Acid pKa: 9.481385
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2670772
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): -3.2706153
• Log P: -3.267032
• Molar Refractivity: 37.5618 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.832

Product Information

• Purity: 95%