1,9-dioctyl nonanedioate

• ChemBase ID: 108611
• Molecular Formular: C25H48O4
• Molecular Mass: 412.64622
• Monoisotopic Mass: 412.35526002
• SMILES: CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC
• InChI: InChI=1S/C25H48O4/c1-3-5-7-9-14-18-22-28-24(26)20-16-12-11-13-17-21-25(27)29-23-19-15-10-8-6-4-2/h3-23H2,1-2H3
• InChIKey: XWVQUJDBOICHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dioctyl nonanedioate
• IUPAC Traditional name: 1,9-dioctyl nonanedioate
• Synonyms: bis(2-Ethylhexyl) Azelate; Azelaic Acid Di (2-Ethylhexyl) Ester; Plastolein 9058; Truflex DOX; DI-n-OCTYL AZELATE; DIISOOCTYL AZELATE

Database IDs

• CAS Number: 26544-17-2; 103-24-2
• EC Number: 203-091-7; 247-774-8
• PubChem SID: 162094398
• PubChem CID: 74943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.320496
• LogD (pH = 7.4): 8.320496
• Log P: 8.320496
• Molar Refractivity: 120.6354 cm^3
• Polarizability: 48.304363 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208053

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05208741

MP Biomedicals Rare Chemical collection