1,6-bis(7-methyloctyl) hexanedioate

• ChemBase ID: 287187
• Molecular Formular: C24H46O4
• Molecular Mass: 398.61964
• Monoisotopic Mass: 398.33960995
• SMILES: O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C
• InChI: InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3
• InChIKey: AYWLCKHHUFBVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(7-methyloctyl) hexanedioate
• IUPAC Traditional name: 1,6-bis(7-methyloctyl) hexanedioate
• Synonyms: Bis(7-methyloctyl) adipate

Database IDs

• CAS Number: 33703-08-1
• MDL Number: MFCD00054165
• PubChem SID: 180672718
• PubChem CID: 6427097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.560828
• LogD (pH = 7.4): 7.560828
• Log P: 7.560828
• Molar Refractivity: 115.9296 cm^3
• Polarizability: 46.461414 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%