3-(hexanoyloxy)-2,2-bis[(hexanoyloxy)methyl]propyl hexanoate

• ChemBase ID: 176301
• Molecular Formular: C29H52O8
• Molecular Mass: 528.71838
• Monoisotopic Mass: 528.36621862
• SMILES: C(CCCC(=O)OCC(COC(=O)CCCCC)(COC(=O)CCCCC)COC(=O)CCCCC)C
• Canonical SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)(COC(=O)CCCCC)COC(=O)CCCCC
• InChI: InChI=1S/C29H52O8/c1-5-9-13-17-25(30)34-21-29(22-35-26(31)18-14-10-6-2,23-36-27(32)19-15-11-7-3)24-37-28(33)20-16-12-8-4/h5-24H2,1-4H3
• InChIKey: AOZDHFFNBZAHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexanoyloxy)-2,2-bis[(hexanoyloxy)methyl]propyl hexanoate
• IUPAC Traditional name: 3-(hexanoyloxy)-2,2-bis[(hexanoyloxy)methyl]propyl hexanoate
• Synonyms: Hexanoic Acid 1,1'-[2,2-Bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl] Ester; Pentaerythritol Tetrahexanoate

Database IDs

• CAS Number: 7445-47-8
• PubChem SID: 164232211
• PubChem CID: 4652589

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.1628823
• LogD (pH = 7.4): 7.1628823
• Log P: 7.1628823
• Molar Refractivity: 142.0533 cm^3
• Polarizability: 57.22984 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Benzene; Hexane; Xylene
• Apperance: Yellow Liquid
• Boiling Point: 220-242°C/ h.v oil pump

Safety Information

• Storage Condition: Refrigerator