Home > Compound List > Compound details
106327-92-8 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:157803 http://www.chembase.cn/molecule-157803.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
106327-92-8
MDL Number
MFCD00077912
PubChem SID
24847444
162251940
PubChem CID
4164896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
12103 external link Add to cart Please log in.
Data Source Data ID
PubChem 4164896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.178305  H Acceptors
H Donor LogD (pH = 5.5) 20.747562 
LogD (pH = 7.4) 20.747562  Log P 20.747562 
Molar Refractivity 289.5803 cm3 Polarizability 113.73081 Å3
Polar Surface Area 125.43 Å2 Rotatable Bonds 50 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-40 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C61H100O9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12103 external link
General description
Visit our Sensor Applications portal to learn more.
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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle