5-hydroxy-2,3,4,6-tetramethoxyhexanal

• ChemBase ID: 131720
• Molecular Formular: C10H20O6
• Molecular Mass: 236.2622
• Monoisotopic Mass: 236.12598836
• SMILES: COCC(C(C(C(C=O)OC)OC)OC)O
• Canonical SMILES: COCC(C(C(C(C=O)OC)OC)OC)O
• InChI: InChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3
• InChIKey: LMWNQPUYOLOJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,3,4,6-tetramethoxyhexanal
• IUPAC Traditional name: 5-hydroxy-2,3,4,6-tetramethoxyhexanal
• Synonyms: 2,3,4,6-Tetra-O-methyl-D-mannose

Database IDs

• CAS Number: 15075-09-9
• PubChem SID: 162225997
• PubChem CID: 538740

CALCULATED PROPERTIES

• Acid pKa: 12.295585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9958546
• LogD (pH = 7.4): -0.99586004
• Log P: -0.99585456
• Molar Refractivity: 56.3504 cm^3
• Polarizability: 22.747513 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C