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1528-49-0 molecular structure
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1,2,4-trihexyl benzene-1,2,4-tricarboxylate

ChemBase ID: 137896
Molecular Formular: C27H42O6
Molecular Mass: 462.61878
Monoisotopic Mass: 462.29813906
SMILES and InChIs

SMILES:
CCCCCCOC(=O)c1ccc(c(c1)C(=O)OCCCCCC)C(=O)OCCCCCC
Canonical SMILES:
CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCC)C(=O)OCCCCCC
InChI:
InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3
InChIKey:
MXHBQKVKHGQWRB-UHFFFAOYSA-N

Cite this record

CBID:137896 http://www.chembase.cn/molecule-137896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-trihexyl benzene-1,2,4-tricarboxylate
IUPAC Traditional name
1,2,4-trihexyl benzene-1,2,4-tricarboxylate
Synonyms
Trihexyl 1,2,4-benzenetricarboxylate
Trihexyl trimellitate
1,2,4-苯三羧酸三己酯
偏苯三酸三己酯
CAS Number
1528-49-0
EC Number
216-208-1
MDL Number
MFCD00152931
PubChem SID
162232157
PubChem CID
73718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
388998 external link Add to cart Please log in.
Data Source Data ID
PubChem 73718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.622786  LogD (pH = 7.4) 8.622786 
Log P 8.622786  Molar Refractivity 131.3607 cm3
Polarizability 51.21471 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-45.5 °C(lit.) expand Show data source
Boiling Point
260-262 °C/4 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.012 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.487(lit.) expand Show data source
Vapor Density
16.2 (vs air) 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 expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H3[CO2(CH2)5CH3]3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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