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122-62-3 molecular structure
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1,10-bis(2-ethylhexyl) decanedioate

ChemBase ID: 127116
Molecular Formular: C26H50O4
Molecular Mass: 426.6728
Monoisotopic Mass: 426.37091008
SMILES and InChIs

SMILES:
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
Canonical SMILES:
CCCCC(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC
InChI:
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
InChIKey:
VJHINFRRDQUWOJ-UHFFFAOYSA-N

Cite this record

CBID:127116 http://www.chembase.cn/molecule-127116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,10-bis(2-ethylhexyl) decanedioate
IUPAC Systematic name
[heptane-3-yl-(-3-methane-1,1-diyl)-] decanedioate
IUPAC Traditional name
dioctyl sebacate
Synonyms
di(2-ethylhexyl) sebacate
Proviplast 1988
Dioctyl sebacate
‘Dioctyl’ sebacate
Sebacic acid di(2-ethylhexyl) ester
Bis(2-ethylhexyl) sebacate
二(2-乙基己基)癸二酸酯
癸二酸二(2-乙基己基)酯
癸二酸二辛酯
双(2-乙基己基)癸二酸酯
CAS Number
122-62-3
EC Number
204-558-8
MDL Number
MFCD00009497
Beilstein Number
1806504
PubChem SID
162221439
24888272
24857491
24888273
PubChem CID
31218
Chemspider ID
28959
Wikipedia Title
Dioctyl_sebacate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.605873  LogD (pH = 7.4) 8.605873 
Log P 8.605873  Molar Refractivity 124.9776 cm3
Polarizability 50.147587 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 23  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
none in water expand Show data source
Melting Point
-48 ° expand Show data source
Boiling Point
212 °C/1 mmHg(lit.) expand Show data source
256 °C (at 0.7kPa) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
210 °C o.c. expand Show data source
Density
0.9 of water expand Show data source
0.914 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.450(lit.) expand Show data source
Vapor Pressure
0.000024 Pa at 37 °C expand Show data source
RTECS
VS1000000 expand Show data source
MSDS Link
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
Main Hazard
reacts with oxidants expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (GC) expand Show data source
90% expand Show data source
Grade
Selectophore™ expand Show data source
technical grade expand Show data source
Linear Formula
[-(CH2)4CO2CH2CH(C2H5)(CH2)3CH3]2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290831 external link
Application
Bis(2-ethylhexyl)sebacate has been used as a platicizer for styrene resins, PVC, nitrocelluloses, and other plastics. Bis(2-ethylhexyl)sebacate has been used in the construction of ion-selective polymeric membrane electrodes.1,2,3
Plasticizer
Packaging
1, 3 L in glass bottle
25 mL in glass bottle
Sigma Aldrich - 84822 external link
Packaging
1 L in glass bottle
250 mL in glass bottle
Sigma Aldrich - 84818 external link
General description
Visit our Sensor Applications portal to learn more.
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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