2-(benzoyloxy)propyl benzoate

• ChemBase ID: 135680
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CC(OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
• InChIKey: UMVMVEZHMZTUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzoyloxy)propyl benzoate
• IUPAC Traditional name: 2-(benzoyloxy)propyl benzoate
• Synonyms: 1,2-Propanediol dibenzoate; 1,2-丙二醇二苯甲酸酯

Database IDs

• CAS Number: 19224-26-1
• EC Number: 242-894-7
• MDL Number: MFCD00038803
• PubChem SID: 162229953; 24862969
• PubChem CID: 517637
• FEMA ID: 3419
• Flavis Number: 9.803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.198496
• LogD (pH = 7.4): 4.198496
• Log P: 4.198496
• Molar Refractivity: 78.6164 cm^3
• Polarizability: 30.602547 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 °C(lit.)
• Boiling Point: 232 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 96%
• Linear Formula: C6H5CO2CH2CH(CH3)O2CC6H5

DETAILS

Sigma Aldrich - 369403

Application
Plasticizer
Packaging
1 L in glass bottle