1,6-bis(6-methylheptyl) hexanedioate

• ChemBase ID: 108610
• Molecular Formular: C22H42O4
• Molecular Mass: 370.56648
• Monoisotopic Mass: 370.30830982
• SMILES: CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C
• Canonical SMILES: CC(CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C)C
• InChI: InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3
• InChIKey: CJFLBOQMPJCWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(6-methylheptyl) hexanedioate
• IUPAC Traditional name: diisooctyl adipate
• Synonyms: DIISOCTYL ADIPATE

Database IDs

• CAS Number: 1330-86-5
• EC Number: 215-553-5
• PubChem SID: 162094339
• PubChem CID: 66932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6716905
• LogD (pH = 7.4): 6.6716905
• Log P: 6.6716905
• Molar Refractivity: 106.7276 cm^3
• Polarizability: 42.776466 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208052

MP Biomedicals Rare Chemical collection