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53894-23-8 molecular structure
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1,2,4-tris(7-methyloctyl) benzene-1,2,4-tricarboxylate

ChemBase ID: 156571
Molecular Formular: C36H60O6
Molecular Mass: 588.858
Monoisotopic Mass: 588.43898964
SMILES and InChIs

SMILES:
CC(C)CCCCCCOC(=O)c1ccc(c(c1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
Canonical SMILES:
CC(CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C)C
InChI:
InChI=1S/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3
InChIKey:
YPDXSCXISVYHOB-UHFFFAOYSA-N

Cite this record

CBID:156571 http://www.chembase.cn/molecule-156571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-tris(7-methyloctyl) benzene-1,2,4-tricarboxylate
IUPAC Traditional name
1,2,4-tris(7-methyloctyl) benzene-1,2,4-tricarboxylate
Synonyms
Triisononyl trimellitate
苯三甲酸三异壬基酯
CAS Number
53894-23-8
EC Number
258-847-9
MDL Number
MFCD00048388
PubChem SID
162250708
PubChem CID
104635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
92123 external link Add to cart Please log in.
Data Source Data ID
PubChem 104635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.151255  LogD (pH = 7.4) 12.151255 
Log P 12.151255  Molar Refractivity 172.6125 cm3
Polarizability 67.78874 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 27  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.98 g/mL at 20 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥95% (HPLC) expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C36H60O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92123 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer for PVC membrane electrodes1
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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