2-ethylhexyl 6-[(heptanoyloxy)methyl]decanoate

• ChemBase ID: 295381
• Molecular Formular: C26H50O4
• Molecular Mass: 426.6728
• Monoisotopic Mass: 426.37091008
• SMILES: CCCCCCC(=O)OCC(CCCC)CCCCC(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCCCC(=O)OCC(CCCC)CCCCC(=O)OCC(CCCC)CC
• InChI: InChI=1S/C26H50O4/c1-5-9-12-13-19-25(27)30-22-24(17-11-7-3)18-14-15-20-26(28)29-21-23(8-4)16-10-6-2/h23-24H,5-22H2,1-4H3
• InChIKey: NJHQHKGVFSZSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 6-[(heptanoyloxy)methyl]decanoate
• IUPAC Traditional name: 2-ethylhexyl 6-[(heptanoyloxy)methyl]decanoate
• Synonyms: Sebacic acid bis(2-ethylhexyl) ester; Di(2-ethylhexyl) sebacate; Bis(2-ethylhexyl) sebacate; 癸二酸双(2-乙基己基)酯

Database IDs

• CAS Number: 122-62-3
• EC Number: 204-558-8
• MDL Number: MFCD00009497
• Merck Index: 141251
• PubChem SID: 180680912
• PubChem CID: 73995031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.605873
• LogD (pH = 7.4): 8.605873
• Log P: 8.605873
• Molar Refractivity: 124.9776 cm^3
• Polarizability: 50.147587 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 211-213°C/1mm
• Flash Point: >110°C(230°F)
• Density: 0.914
• Refractive Index: 1.4510

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95%