CAS 1459-93-4 Dimethyl isophthalate - Materials / Alfa Chemistry

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Dimethyl isophthalate

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Catalog Number

ACM1459934-1

CAS Number

1459-93-4

Product Name

Dimethyl isophthalate

Structure

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

Defined Atom Stereocenter Count

Defined Bond Stereocenter Count

EC Number

215-951-9

Exact Mass

194.0579088

Formal Charge

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

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

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 Å²

Undefined Atom Stereocenter Count

Undefined Bond Stereocenter Count

UNII