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4105-92-4 molecular structure
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1,3,5-triethyl benzene-1,3,5-tricarboxylate

ChemBase ID: 151149
Molecular Formular: C15H18O6
Molecular Mass: 294.29982
Monoisotopic Mass: 294.1103383
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C15H18O6/c1-4-19-13(16)10-7-11(14(17)20-5-2)9-12(8-10)15(18)21-6-3/h7-9H,4-6H2,1-3H3
InChIKey:
KXGOWZRHSOJOLF-UHFFFAOYSA-N

Cite this record

CBID:151149 http://www.chembase.cn/molecule-151149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-triethyl benzene-1,3,5-tricarboxylate
IUPAC Traditional name
1,3,5-triethyl benzene-1,3,5-tricarboxylate
Synonyms
Triethyl 1,3,5-benzenetricarboxylate
1,3,5-苯三羧酸三乙酯
CAS Number
4105-92-4
MDL Number
MFCD00236389
PubChem SID
24868137
162245307
PubChem CID
226764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
444693 external link Add to cart Please log in.
Data Source Data ID
PubChem 226764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0541005  LogD (pH = 7.4) 3.0541005 
Log P 3.0541005  Molar Refractivity 76.3797 cm3
Polarizability 29.183186 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-139 °C(lit.) 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
Purity
97% expand Show data source
Linear Formula
C6H3(CO2C2H5)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444693 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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