1,9-bis(2-ethylhexyl) nonanedioate

• ChemBase ID: 106941
• Molecular Formular: C25H48O4
• Molecular Mass: 412.64622
• Monoisotopic Mass: 412.35526002
• SMILES: CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
• InChIKey: ZDWGXBPVPXVXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-bis(2-ethylhexyl) nonanedioate
• IUPAC Traditional name: 1,9-bis(2-ethylhexyl) nonanedioate
• Synonyms: DI-2-ETHYLHEXYL AZELATE

Database IDs

• CAS Number: 103-24-2
• EC Number: 203-091-7
• PubChem SID: 162088792
• PubChem CID: 7642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.161304
• LogD (pH = 7.4): 8.161304
• Log P: 8.161304
• Molar Refractivity: 120.3766 cm^3
• Polarizability: 48.304363 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CM2000000

DETAILS

MP Biomedicals - 05201975

MP Biomedicals Rare Chemical collection