1,6-bis(propan-2-yl) hexanedioate

• ChemBase ID: 109117
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: CC(C)OC(=O)CCCCC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)CCCCC(=O)OC(C)C)C
• InChI: InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: ZDQWESQEGGJUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(propan-2-yl) hexanedioate
• IUPAC Traditional name: diisopropyl adipate
• Synonyms: DIISOPROPYL ADIPATE

Database IDs

• CAS Number: 6938-94-9
• EC Number: 230-072-0
• PubChem SID: 162094668
• PubChem CID: 23368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3292084
• LogD (pH = 7.4): 2.3292084
• Log P: 2.3292084
• Molar Refractivity: 60.612 cm^3
• Polarizability: 24.38656 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AV1575000