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

• ChemBase ID: 102534
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• SMILES: OCC(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C(O)C(=O)CO
• Canonical SMILES: OCC(C(C(C(=O)CO)O)O)O.O=CC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2
• InChIKey: PJVXUVWGSCCGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,5,6-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal
• IUPAC Traditional name: D(+)-glucose; sorbose
• Synonyms: INVERT SUGAR

Database IDs

• CAS Number: 8013-17-0
• EC Number: 232-393-1
• PubChem SID: 162091224
• PubChem CID: 21924868

CALCULATED PROPERTIES

• Acid pKa: 11.800943
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.5683608
• LogD (pH = 7.4): -3.5683777
• Log P: -3.5683606
• Molar Refractivity: 37.3456 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02102060

Pure Syrup: (Mixture of about 50% Glucose and 50% Fructose obtained by hydrolysis of Starch)