1-(hexadecyloxy)-3-hydroxypropan-2-yl acetate

• ChemBase ID: 132014
• Molecular Formular: C21H42O4
• Molecular Mass: 358.55578
• Monoisotopic Mass: 358.30830982
• SMILES: CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)C)CO
• InChI: InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3
• InChIKey: QTEHGUUSIIWOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecyloxy)-3-hydroxypropan-2-yl acetate
• IUPAC Traditional name: 1-(hexadecyloxy)-3-hydroxypropan-2-yl acetate
• Synonyms: 1-O-Palmityl-2-acetyl-rac-glycerol

Database IDs

• CAS Number: 87233-21-4
• MDL Number: MFCD00132911
• PubChem SID: 162226291
• PubChem CID: 1379

CALCULATED PROPERTIES

• Acid pKa: 14.578925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9039607
• LogD (pH = 7.4): 5.9039607
• Log P: 5.9039607
• Molar Refractivity: 103.5044 cm^3
• Polarizability: 41.481476 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 20
• 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