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Dimethyl isophthalate

Catalog Number
ACM1459934-1
CAS Number
1459-93-4
Product Name
Dimethyl isophthalate
Category
Plastic Additives; Plasticizers
Synonyms
Uniplex 270;Methyl ISOPHTHALATE;RARECHEM AL BF 0071;Dimethyl m-phthalate;1,3-Benzenedicarboxylic acid, dimethyl ester
Description
Dimethyl isophthalate is a common ingredient in polyester resins, and also used as a plasticizer.
IUPAC Name
Dimethyl benzene-1,3-dicarboxylate
Molecular Weight
194.18
Molecular Formula
C10H10O4
Canonical SMILES
COC(=O)C1=CC(=CC=C1)C(=O)OC
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
InChI Key
VNGOYPQMJFJDLV-UHFFFAOYSA-N
Boiling Point
124 °C
Melting Point
66-69ºC
Flash Point
138ºC
Purity
99%
Density
1.1477
Solubility
0.00 M;Slightly soluble in alcohol.;In water, 290 mg/L, temperature not specified
Appearance
White flaky
Application
Dimethyl isophthalate plays a versatile role in various fields due to its numerous applications. Typically appearing as white to off-white flakes or a crystalline powder, it is soluble in methanol and ethanol but insoluble in water. In organic synthesis, it serves as a fixed plate for gas chromatography and is utilized extensively as a plasticizer. Dimethyl isophthalate is crucial in the production of polyester resins and as a comonomer in polyacrylate resins. Additionally, it acts as a perfume fixative and can be employed as an internal standard for the determination of specific compounds such as dimethyl-tere-phthalate, dimethyl-phthalate, and diethyl phthalate in soil samples and biosolids via gas chromatography-mass spectrometry (GC-MS). It is also valuable as an analytical reference standard for quantifying these compounds in complex matrices such as plastics, cosmetics, and environmental samples using gas chromatography with positive chemical ionization mass spectrometry (GC-CIMS). Further, dimethyl isophthalate is instrumental in the synthesis of various polyesters, including those end-capped with N-ethyl-pentadecafluorooctanamide and terpolyesters made from poly(ethylene terephthalate-co-isophthalate-co-5-tert-butylisophthalate). Additionally, it helps prepare polyesters containing sulfonate groups through a conventional two-stage crystallization process.
Color/Form
Needles from dilute alcohol;... Solid at room temperature.
Complexity
202
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
EC Number
215-951-9
Exact Mass
194.0579088
Formal Charge
0
Heavy Atom Count
14
Hydrogen Bond Acceptor Count
4
Hydrogen Bond Donor Count
0
Isotope Atom Count
0
Log P
1.25980
MDL Number
MFCD00008433
Monoisotopic Mass
194.0579088
NSC Number
15313
Other Experimental
Phthalate esters would be expected to have UV maxima in the 230 nm and 270 nm regions. /Phthalate esters/;... Resistance to migration from polymers, low temperature flexibility ... compatibility with polar polymers and additives over a wide range of compositions. /Phthalate esters/;Henry's Law constant = 6.14X10-8 amt-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 6.36X10-13 cu cm/molec-sec at 25 °C (est)
Refractive Index
1.5168 (20ºC)
Rotatable Bond Count
4
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
Storage Conditions
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Topological Polar Surface Area
52.6 Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
UNII
2UY9Y3574K
Vapor Density
6.8
Vapor Pressure
93.7 mm Hg ( 208 °C)
WGK Germany
3
XLogP3
2.2
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