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106868-29-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:158306 http://www.chembase.cn/molecule-158306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
106868-29-5
MDL Number
MFCD00037656
Beilstein Number
6013865
PubChem SID
24882246
162252442
PubChem CID
4149316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
62569 external link Add to cart Please log in.
Data Source Data ID
PubChem 4149316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.1478095  LogD (pH = 7.4) 6.1478095 
Log P 6.1478095  Molar Refractivity 149.1395 cm3
Polarizability 59.7306 Å3 Polar Surface Area 81.68 Å2
Rotatable Bonds 19  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
24.8 °F expand Show data source
-4 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1206 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
Safety Statements
16-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
RID/ADR
UN 1206 3/PG 2 expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C28H57O8P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 62569 external link
General description
Visit our Sensor Applications portal to learn more.
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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