2-(6-dodecyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)ethyl diethyl phosphate

• ChemBase ID: 158306
• Molecular Formular: C28H57O8P
• Molecular Mass: 552.721141
• Monoisotopic Mass: 552.37910541
• SMILES: CCCCCCCCCCCCC1(COCCOCCCOCCOC1)CCOP(=O)(OCC)OCC
• Canonical SMILES: CCCCCCCCCCCCC1(COCCOCCCOCCOC1)CCOP(=O)(OCC)OCC
• InChI: InChI=1S/C28H57O8P/c1-4-7-8-9-10-11-12-13-14-15-17-28(18-21-36-37(29,34-5-2)35-6-3)26-32-24-22-30-19-16-20-31-23-25-33-27-28/h4-27H2,1-3H3
• InChIKey: WTJIVAYXSTYCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-dodecyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)ethyl diethyl phosphate
• IUPAC Traditional name: 2-(6-dodecyl-1,4,8,11-tetraoxacyclotetradecan-6-yl)ethyl diethyl phosphate
• Synonyms: 6-Dodecyl(14-crown-4)-6-ethanol diethyl phosphate; 6-[2-(Diethylphosphonooxy)ethyl]-6-dodecyl-14-crown-4; Lithium ionophore VII; 6-[2-(二乙基膦酰氧基)乙基]-6-十二烷基-14-冠-4; 6-十二烷基(14-冠-4)-6-乙醇磷酸二乙酯; 锂离子载体 VII

Database IDs

• CAS Number: 106868-29-5
• MDL Number: MFCD00037656
• Beilstein Number: 6013865
• PubChem SID: 24882246; 162252442
• PubChem CID: 4149316

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1478095
• LogD (pH = 7.4): 6.1478095
• Log P: 6.1478095
• Molar Refractivity: 149.1395 cm^3
• Polarizability: 59.7306 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24.8 °F; -4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1206
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 16-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1206 3/PG 2

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C28H57O8P

DETAILS

Sigma Aldrich - 62569

General description
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Other Notes
Lithium ionophore possessing a high selectivity for Li+ against Na+ and K+ cations1
Physical form
solution in 0.1 mL heptane
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH