2,3-bis(benzoyloxy)propyl benzoate

• ChemBase ID: 138094
• Molecular Formular: C24H20O6
• Molecular Mass: 404.412
• Monoisotopic Mass: 404.12598836
• SMILES: c1ccc(cc1)C(=O)OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2
• InChIKey: HIZCTWCPHWUPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(benzoyloxy)propyl benzoate
• IUPAC Traditional name: 2,3-bis(benzoyloxy)propyl benzoate
• Synonyms: Tribenzoin; Glyceryl tribenzoate; 三苯精; 甘油三苯甲酸酯

Database IDs

• CAS Number: 614-33-5
• EC Number: 210-379-6
• MDL Number: MFCD00020677
• PubChem SID: 24864266; 162232352
• PubChem CID: 61156
• FEMA ID: 3398
• Flavis Number: 9.812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6468854
• LogD (pH = 7.4): 5.6468854
• Log P: 5.6468854
• Molar Refractivity: 109.9821 cm^3
• Polarizability: 42.781204 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-72 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C6H5CO2CH(CH2O2CC6H5)2

DETAILS

Sigma Aldrich - 389188

Application
Plasticizer
Packaging
1 kg in glass bottle