3-(benzoyloxy)-2,2-bis[(benzoyloxy)methyl]propyl benzoate

• ChemBase ID: 112705
• Molecular Formular: C33H28O8
• Molecular Mass: 552.57062
• Monoisotopic Mass: 552.17841786
• SMILES: O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
• InChIKey: MINJAOUGXYRTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)-2,2-bis[(benzoyloxy)methyl]propyl benzoate
• IUPAC Traditional name: 3-(benzoyloxy)-2,2-bis[(benzoyloxy)methyl]propyl benzoate
• Synonyms: PENTAERYTHRITOL TETRABENZOATE; Pentaerythritol tetrabenzoate; 季戊四醇四苯甲酸酯

Database IDs

• CAS Number: 4196-86-5
• EC Number: 224-079-8
• MDL Number: MFCD00020676
• PubChem SID: 162097400; 24862964
• PubChem CID: 20167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.242613
• LogD (pH = 7.4): 7.242613
• Log P: 7.242613
• Molar Refractivity: 151.0157 cm^3
• Polarizability: 58.6394 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 101°C; 102-104 °C(lit.)

Safety Information

• RTECS: RZ2605000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 96%
• Linear Formula: (C6H5CO2CH2)4C

DETAILS

MP Biomedicals - 05225430

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 369373

Application
Plasticizer
Packaging
1 kg in poly bottle
100 g in poly bottle