2-[2-(benzoyloxy)ethoxy]ethyl benzoate

• ChemBase ID: 146061
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1ccc(cc1)C(=O)OCCOCCOC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1
• InChI: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
• InChIKey: NXQMCAOPTPLPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzoyloxy)ethoxy]ethyl benzoate
• IUPAC Traditional name: diethylene glycol dibenzoate
• Synonyms: Di(ethylene glycol) dibenzoate; 二乙二醇二苯甲酸酯

Database IDs

• CAS Number: 120-55-8
• EC Number: 204-407-6
• MDL Number: MFCD00020679
• PubChem SID: 24862963; 162240260
• PubChem CID: 8437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.734945
• LogD (pH = 7.4): 3.734945
• Log P: 3.734945
• Molar Refractivity: 85.2411 cm^3
• Polarizability: 33.14541 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-237 °C/7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.175 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• RTECS: ID6650000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%
• Linear Formula: (C6H5CO2CH2CH2)2O

DETAILS

Sigma Aldrich - 369365

Application
Plasticizer
Packaging
1 L in poly bottle