2,3-bis(hexadecyloxy)propan-1-ol

• ChemBase ID: 131870
• Molecular Formular: C35H72O3
• Molecular Mass: 540.94438
• Monoisotopic Mass: 540.54814616
• SMILES: CCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OCCCCCCCCCCCCCCCC)CO
• InChI: InChI=1S/C35H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3
• InChIKey: YQDJMFFVPVZWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(hexadecyloxy)propan-1-ol
• IUPAC Traditional name: 2,3-bis(hexadecyloxy)propan-1-ol
• Synonyms: 1,2-Di-O-hexadecyl-rac-glycerol

Database IDs

• CAS Number: 13071-60-8
• EC Number: 235-962-2
• MDL Number: MFCD00048476
• PubChem SID: 24894180; 162226147
• PubChem CID: 102548

CALCULATED PROPERTIES

• Acid pKa: 14.603089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.764685
• LogD (pH = 7.4): 12.764685
• Log P: 12.764685
• Molar Refractivity: 168.1897 cm^3
• Polarizability: 67.25367 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (TLC)