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6422-86-2 molecular structure
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1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate

ChemBase ID: 127117
Molecular Formular: C24H38O4
Molecular Mass: 390.55612
Monoisotopic Mass: 390.2770097
SMILES and InChIs

SMILES:
O=C(OCC(CC)CCCC)c1ccc(C(=O)OCC(CC)CCCC)cc1
Canonical SMILES:
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC
InChI:
InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKey:
RWPICVVBGZBXNA-UHFFFAOYSA-N

Cite this record

CBID:127117 http://www.chembase.cn/molecule-127117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate
IUPAC Traditional name
dioctyl terephthalate
Synonyms
PA-6 Plasticizer adhesive
Dioctyl Terephthalate
Bis(2-ethylhexyl) terephthalate
Di(ethylhexyl) terephthalate
1,4-Benzenedicarboxylic acid bis(2-ethylhexyl) ester
Dioctyl terephthalate
168-CA Plasticizer
Dioctyl terephthalate
PA-6 增塑粘合剂
168-CA 增塑剂
双(2-乙基己基)对苯二甲酸酯
对苯二甲酸二辛酯
CAS Number
6422-86-2
EC Number
229-176-9
MDL Number
MFCD00072256
PubChem SID
24874313
162221440
24878319
24874478
PubChem CID
22932
Chemspider ID
21471
MeSH Name
C053316
Wikipedia Title
Dioctyl_terephthalate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.025355  LogD (pH = 7.4) 8.025355 
Log P 8.025355  Molar Refractivity 114.405 cm3
Polarizability 44.949875 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Clear viscous liquid expand Show data source
Melting Point
-48 °C expand Show data source
Boiling Point
400 °C(lit.) expand Show data source
400 oC expand Show data source
Flash Point
212 °C expand Show data source
413.6 °F expand Show data source
Density
0.984 g/mL expand Show data source
0.986 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.49(lit.) expand Show data source
Vapor Pressure
1 mmHg ( 217 °C) expand Show data source
RTECS
WZ0883500 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
nwg expand Show data source
Safety Statements
R expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
~80% expand Show data source
≥96% expand Show data source
98% expand Show data source
Compostion
Poly(2,2,4-Trimethyl-1,3-pentanediol maleate), ~20% expand Show data source
Linear Formula
C6H4-1,4-[CO2CH2CH(C2H5)(CH2)3CH3]2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 525189 external link
Application
Plasticizer
Packaging
1 L in poly bottle
20 L in steel drum
Sigma Aldrich - 538302 external link
Legal Information
Manufactured by Eastman Chemical Company. Distributed by Aldrich Chemical Company.
Sigma Aldrich - 525251 external link
Packaging
4 L in glass bottle
Legal Information
Manufactured by Eastman Chemical Company.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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