2-(decyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 131455
• Molecular Formular: C16H32O6
• Molecular Mass: 320.42168
• Monoisotopic Mass: 320.21988874
• SMILES: CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: CCCCCCCCCCOC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3
• InChIKey: JDRSMPFHFNXQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(decyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: n-Decyl α-D-glucopyranoside

Database IDs

• CAS Number: 29781-81-5
• EC Number: 249-846-4
• MDL Number: MFCD00133591
• PubChem SID: 162225733
• PubChem CID: 4523964

CALCULATED PROPERTIES

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7018982
• LogD (pH = 7.4): 1.7018915
• Log P: 1.7018983
• Molar Refractivity: 82.1542 cm^3
• Polarizability: 33.394142 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~98% (GC)