2-{2-[2-(acetyloxy)ethoxy]ethoxy}ethyl acetate

• ChemBase ID: 302302
• Molecular Formular: C10H18O6
• Molecular Mass: 234.24632
• Monoisotopic Mass: 234.1103383
• SMILES: CC(=O)OCCOCCOCCOC(=O)C
• Canonical SMILES: CC(=O)OCCOCCOCCOC(=O)C
• InChI: InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3
• InChIKey: OVOUKWFJRHALDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(acetyloxy)ethoxy]ethoxy}ethyl acetate
• IUPAC Traditional name: 2-{2-[2-(acetyloxy)ethoxy]ethoxy}ethyl acetate
• Synonyms: Triethylene glycol diacetate; 三乙二醇二乙酸酯

Database IDs

• CAS Number: 111-21-7
• EC Number: 203-846-0
• MDL Number: MFCD00026213
• Beilstein Number: 1789453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42037928
• LogD (pH = 7.4): -0.42037928
• Log P: -0.42037928
• Molar Refractivity: 54.9436 cm^3
• Polarizability: 22.212961 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50°C
• Boiling Point: 286°C
• Flash Point: 163°C(325°F)
• Density: 1.120
• Refractive Index: 1.4400

Safety Information

• RTECS: YE4950000
• TSCA Listed: 是

Product Information

• Purity: 98%