Dimethyl isophthalate

Product Information

Molecular Formula:
C10H10O4
Molecular Weight:
194.18
Description
Dimethyl isophthalate (CAS# 1459-93-4) is a common ingredient in polyester resins, and also used as a plasticizer.
Synonyms
dimethyl benzene-1,3-dicarboxylate
IUPAC Name
dimethyl benzene-1,3-dicarboxylate
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 / 2 mmHg
Melting Point
69 °C
Flash Point
138°C
Purity
> 99.0 % (GC)
Density
1.1477 g/cm3
Solubility
0.00 M;Slightly soluble in alcohol.;In water, 290 mg/L, temperature not specified
Appearance
White to almost white powder to crystal
Application
Used as a plasticizer, to make polyester resins, as a polyacrylate resin comonomer, and as a perfume fixative.
Storage
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refractive Index
1.5168 (20°C)
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
LogP
1.25980
Vapor Pressure
93.7 mm Hg ( 208 °C)
Henry's Law Constant
6.14X10-8 amt-cu m/mol at 25 °C (est)
Decomposition
When heated to decomp it emits acrid smoke and fumes

Safety Information

Hazards
H319:
Causes serious eye irritation.
Precautionary Statement
P264, P280, P305+P351+P338, and P337+P313
Signal Word
Warning

Computed Properties

XLogP3
2.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
194.05790880 g/mol
Monoisotopic Mass
194.05790880 g/mol
Topological Polar Surface Area
52.6Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
202
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-114182390-A Preparation method of easy-to-dye bio-based polyester-nylon composite fiber 2022-01-07
CN-114000226-A Preparation method of cationic dyeable flame-retardant high-strength polyester fiber 2021-12-31
CN-114000226-B Preparation method of cationic dyeable flame-retardant high-strength polyester fiber 2021-12-31
JP-2022027914-A Polyester film. 2021-12-15
CN-114085371-A Polyether polyol containing benzamide group, polyurethane foam and preparation method of polyether polyol 2021-11-30
JP-2022033837-A Multilayer laminated film, brightness improving member and polarizing plate using it 2021-11-29
CN-114057615-A High-temperature-resistant polymerizable antibacterial agent, preparation thereof and application thereof in synthesis of antibacterial polyester 2021-11-11
CN-113980258-A Antibacterial flame-retardant toughened multifunctional ionomer auxiliary agent and preparation method and application thereof 2021-11-10
CN-113980318-A Window film 2021-11-10
JP-2022010128-A Evaluation base material manufacturing method and evaluation base material manufacturing equipment 2021-11-08

Literatures

PMID Publication Date Title Journal
22222838 2012-01-01 Degradation of Phthalate Esters by Fusarium sp. DMT-5-3 and Trichosporon sp. DMI-5-1 Isolated from Mangrove Sediments Progress in molecular and subcellular biology
22482056 2012-01-01 The diversity of endophytic methylotrophic bacteria in an oil-contaminated and an oil-free mangrove ecosystem and their tolerance to heavy metals Biotechnology research international
22972336 2012-01-01 A novel alkaline esterase from Sporosarcina sp. nov. strain eSP04 catalyzing the hydrolysis of a wide variety of aryl-carboxylic acid esters Bioscience, biotechnology, and biochemistry
21626443 2011-11-01 Comparison of initial hydrolysis of the three dimethyl phthalate esters (DMPEs) by a basidiomycetous yeast, Trichosporon DMI-5-1, from coastal sediment Environmental science and pollution research international
21442535 2011-01-01 Release kinetics of β-cyfluthrin from its encapsulated formulations in water Journal of environmental science and health. Part. B, Pesticides, food contaminants, and agricultural wastes
19462956 2009-06-17 Peripherally dimethyl isophthalate-functionalized poly(benzyl ether) dendrons: a new kind of unprecedented highly efficient organogelators Journal of the American Chemical Society
17462710 2007-08-01 Environmental fate of endocrine-disrupting dimethyl phthalate esters (DMPE) under sulfate-reducing condition The Science of the total environment
17258288 2007-07-15 Complete degradation of dimethyl isophthalate requires the biochemical cooperation between Klebsiella oxytoca Sc and Methylobacterium mesophilicum Sr Isolated from Wetland sediment The Science of the total environment
16850513 2006-09-25 Electrocarboxylation of benzyl halides through redox catalysis on the preparative scale Chemistry (Weinheim an der Bergstrasse, Germany)
16312973 2005-01-01 Biochemical pathway and degradation of phthalate ester isomers by bacteria Water science and technology : a journal of the International Association on Water Pollution Research
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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