3-(hexadecyloxy)-2-methoxypropan-1-ol

• ChemBase ID: 131649
• Molecular Formular: C20H42O3
• Molecular Mass: 330.54568
• Monoisotopic Mass: 330.3133952
• SMILES: CCCCCCCCCCCCCCCCOCC(CO)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC)CO
• InChI: InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3
• InChIKey: XAWCMDFDFNRKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecyloxy)-2-methoxypropan-1-ol
• IUPAC Traditional name: 3-(hexadecyloxy)-2-methoxypropan-1-ol
• Synonyms: 1-O-Palmityl-2-O-methyl-rac-glycerol

Database IDs

• CAS Number: 111188-59-1
• MDL Number: MFCD00079344
• PubChem SID: 162225926
• PubChem CID: 1380

CALCULATED PROPERTIES

• Acid pKa: 14.603796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.105962
• LogD (pH = 7.4): 6.105962
• Log P: 6.105962
• Molar Refractivity: 99.1041 cm^3
• Polarizability: 39.57502 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 19
• 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