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103225-03-2 molecular structure
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1,2-diundecyl 4-{3,4-bis[(undecyloxy)carbonyl]benzoyl}benzene-1,2-dicarboxylate

ChemBase ID: 156298
Molecular Formular: C61H98O9
Molecular Mass: 975.42542
Monoisotopic Mass: 974.72108472
SMILES and InChIs

SMILES:
CCCCCCCCCCCOC(=O)c1ccc(cc1C(=O)OCCCCCCCCCCC)C(=O)c1ccc(c(c1)C(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC)C(=O)c1ccc(c(c1)C(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC
InChI:
InChI=1S/C61H98O9/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/h41-44,49-50H,5-40,45-48H2,1-4H3
InChIKey:
HEKBQVNDMMNDMI-UHFFFAOYSA-N

Cite this record

CBID:156298 http://www.chembase.cn/molecule-156298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diundecyl 4-{3,4-bis[(undecyloxy)carbonyl]benzoyl}benzene-1,2-dicarboxylate
IUPAC Traditional name
1,2-diundecyl 4-{3,4-bis[(undecyloxy)carbonyl]benzoyl}phthalate
Synonyms
ETH 2041
Tetraundecyl 4,4′-carbonyl-diphthalate
Tetraundecyl benzophenone-3,3′,4,4′-tetracarboxylate
四(十一基)4,4′-碳酰基-苯二甲酸酯
四(十一基)二苯酮-3,3′,4,4′-四羧酸酯
CAS Number
103225-03-2
MDL Number
MFCD00077913
PubChem SID
162250436
24847788
PubChem CID
5106603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
12758 external link Add to cart Please log in.
Data Source Data ID
PubChem 5106603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 21.190025  LogD (pH = 7.4) 21.190025 
Log P 21.190025  Molar Refractivity 289.0571 cm3
Polarizability 113.33814 Å3 Polar Surface Area 122.27 Å2
Rotatable Bonds 50  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C61H98O9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12758 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer of high lipophilicity for clinically relevant ion-selective electrodes and multisensing field effect transistors (ISFET)1
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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