1,2-diundecyl 4-({3,4-bis[(undecyloxy)carbonyl]phenyl}(hydroxy)methyl)benzene-1,2-dicarboxylate

• ChemBase ID: 157803
• Molecular Formular: C61H100O9
• Molecular Mass: 977.4413
• Monoisotopic Mass: 976.73673478
• SMILES: CCCCCCCCCCCOC(=O)c1ccc(cc1C(=O)OCCCCCCCCCCC)C(c1ccc(c(c1)C(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC)C(c1ccc(c(c1)C(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC)O
• InChI: InChI=1S/C61H100O9/c1-5-9-13-17-21-25-29-33-37-45-67-58(63)53-43-41-51(49-55(53)60(65)69-47-39-35-31-27-23-19-15-11-7-3)57(62)52-42-44-54(59(64)68-46-38-34-30-26-22-18-14-10-6-2)56(50-52)61(66)70-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-50,57,62H,5-40,45-48H2,1-4H3
• InChIKey: ITKYCYSYWXAVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diundecyl 4-({3,4-bis[(undecyloxy)carbonyl]phenyl}(hydroxy)methyl)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diundecyl 4-({3,4-bis[(undecyloxy)carbonyl]phenyl}(hydroxy)methyl)phthalate
• Synonyms: Tetraundecyl benzhydrol-3,3′,4,4′-tetracarboxylate; ETH 2112; Tetraundecyl α-hydroxy-4,4′-methylene-diphthalate; 四(十一基)二苯基甲醇-3,3′,4,4′-四羧酸酯; 四(十一基)α-羟基-4,4′-亚甲基-苯二甲酸酯

Database IDs

• CAS Number: 106327-92-8
• MDL Number: MFCD00077912
• PubChem SID: 162251940; 24847444
• PubChem CID: 4164896

CALCULATED PROPERTIES

• Acid pKa: 13.178305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 20.747562
• LogD (pH = 7.4): 20.747562
• Log P: 20.747562
• Molar Refractivity: 289.5803 cm^3
• Polarizability: 113.73081 Å^3
• Polar Surface Area: 125.43 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-40 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C61H100O9

DETAILS

Sigma Aldrich - 12103

General description
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Other Notes
Plasticizer of high lipophilicity for clinically relevant ion-selective electrodes (ISE) and multisensing field effect transistors (ISFET)1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH