2-(2-{2-[(2-ethylhexanoyl)oxy]ethoxy}ethoxy)ethyl 2-ethylhexanoate

• ChemBase ID: 138437
• Molecular Formular: C22H42O6
• Molecular Mass: 402.56528
• Monoisotopic Mass: 402.29813906
• SMILES: CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
• Canonical SMILES: CCCCC(C(=O)OCCOCCOCCOC(=O)C(CCCC)CC)CC
• InChI: InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
• InChIKey: FRQDZJMEHSJOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(2-ethylhexanoyl)oxy]ethoxy}ethoxy)ethyl 2-ethylhexanoate
• IUPAC Traditional name: 2-(2-{2-[(2-ethylhexanoyl)oxy]ethoxy}ethoxy)ethyl 2-ethylhexanoate
• Synonyms: TEG(EH); Tri(ethylene glycol) bis(2-ethylhexanoate); 三(乙二醇)双(2-乙基己酸酯)

Database IDs

• CAS Number: 94-28-0
• EC Number: 202-319-2
• MDL Number: MFCD00072285
• PubChem SID: 162232693; 24874469
• PubChem CID: 7185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6232142
• LogD (pH = 7.4): 5.6232142
• Log P: 5.6232142
• Molar Refractivity: 110.1544 cm^3
• Polarizability: 44.177193 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: insoluble; hexane, toluene, ethanol and acetone: soluble
• Melting Point: -50 °C(lit.); -50°C
• Boiling Point: 344 °C(lit.); 344°C
• Flash Point: 196 °C; 384.8 °F
• Density: 0.97; 0.97 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445

Safety Information

• RTECS: MO7725000
• German water hazard class: nwg
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90+%; 97%
• Grade: technical grade
• Impurities: 10% polyalkyl substitution groups
• Mol. Weight: average Mn ~374
• Linear Formula: [CH3(CH2)3CH(C2H5)CO2CH2CH2OCH2-]2

DETAILS

Sigma Aldrich - 460184

Application
Plasticizer
Packaging
Packaged in glass bottles

Sigma Aldrich - 525103

Application
Plasticizer