1,3-bis(1,4,7,10-tetraoxacyclododecan-2-ylmethyl) 2-dodecyl-2-methylpropanedioate

• ChemBase ID: 132603
• Molecular Formular: C34H62O12
• Molecular Mass: 662.84888
• Monoisotopic Mass: 662.42412742
• SMILES: CCCCCCCCCCCCC(C)(C(=O)OCC1COCCOCCOCCO1)C(=O)OCC1COCCOCCOCCO1
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)OCC1COCCOCCOCCO1)(C(=O)OCC1COCCOCCOCCO1)C
• InChI: InChI=1S/C34H62O12/c1-3-4-5-6-7-8-9-10-11-12-13-34(2,32(35)45-28-30-26-41-20-18-37-14-16-39-22-24-43-30)33(36)46-29-31-27-42-21-19-38-15-17-40-23-25-44-31/h30-31H,3-29H2,1-2H3
• InChIKey: FJSZDECKJYYBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,4,7,10-tetraoxacyclododecan-2-ylmethyl) 2-dodecyl-2-methylpropanedioate
• IUPAC Traditional name: 1,3-bis(1,4,7,10-tetraoxacyclododecan-2-ylmethyl) 2-dodecyl-2-methylpropanedioate
• Synonyms: Sodium ionophore VI; Bis[(12-crown-4)methyl] dodecylmethylmalonate; Dodecylmethylmalonic acid bis[(12-crown-4)methyl ester]; 十二烷基甲基丙二酸双[(12-冠-4)甲酯]; 双[(12-冠醚-4)甲基]-2-十二烷基-2-丙二酸二甲酯; 钠离子载体 VI

Database IDs

• CAS Number: 80403-59-4
• MDL Number: MFCD00010527
• Beilstein Number: 4221107
• PubChem SID: 24886291; 162226880
• PubChem CID: 4407094

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 5.350607
• LogD (pH = 7.4): 5.350607
• Log P: 5.350607
• Molar Refractivity: 171.9629 cm^3
• Polarizability: 69.073105 Å^3
• Polar Surface Area: 126.44 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C34H62O12

DETAILS

Sigma Aldrich - I7772

Other Notes
具有 (-CH2CH2O) 重复单元的大环聚醚。本品为离子载体(与阳离子形成稳定的络合物)。

Sigma Aldrich - 71739

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Macrocyclic polyethers with repeating (-CH2CH2O) units. The compounds are ionophoric (form stable complexes with cations).
Host compound1. Sodium ionophore for assaying Na+-activities with grafted wire sodium-selective electrodes. It can be used either in a liquid membrane or in a PVC solid membrane2,3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH