1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate

• ChemBase ID: 104041
• Molecular Formular: C19H36O5
• Molecular Mass: 344.48614
• Monoisotopic Mass: 344.25627425
• SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)CO
• InChI: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
• InChIKey: ZQBULZYTDGUSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate
• IUPAC Traditional name: 1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate
• Synonyms: sn-1,2-DIOCTANOYLGLYCEROL

Database IDs

• CAS Number: 60514-48-9
• PubChem SID: 162090752
• PubChem CID: 1323

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.889995
• LogD (pH = 7.4): 4.889995
• Log P: 4.889995
• Molar Refractivity: 94.0829 cm^3
• Polarizability: 37.883293 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: RH0764500

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154226

Purity: ≥98% Shipped with dry ice to reduce isomerization on request only.