2-{2-[2-(nonanoyloxy)ethoxy]ethoxy}ethyl nonanoate

• ChemBase ID: 137689
• Molecular Formular: C24H46O6
• Molecular Mass: 430.61844
• Monoisotopic Mass: 430.32943919
• SMILES: CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC
• InChI: InChI=1S/C24H46O6/c1-3-5-7-9-11-13-15-23(25)29-21-19-27-17-18-28-20-22-30-24(26)16-14-12-10-8-6-4-2/h3-22H2,1-2H3
• InChIKey: UBQXQCCAPASFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(nonanoyloxy)ethoxy]ethoxy}ethyl nonanoate
• IUPAC Traditional name: 2-{2-[2-(nonanoyloxy)ethoxy]ethoxy}ethyl nonanoate
• Synonyms: Tri(ethylene glycol) dinonanoate; 三(乙二醇)二壬酸酯

Database IDs

• CAS Number: 106-06-9
• EC Number: 203-357-2
• MDL Number: MFCD00048956
• PubChem SID: 162231951; 24868371
• PubChem CID: 7786

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.3155165
• LogD (pH = 7.4): 6.3155165
• Log P: 6.3155165
• Molar Refractivity: 119.4094 cm^3
• Polarizability: 47.853607 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 210 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.965 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

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

Product Information

• Linear Formula: [CH3(CH2)7CO2CH2CH2OCH2-]2