TRIMETHYL 1,2,4-BENZENETRICARBOXYLATE structure

3D Mol Similar

TRIMETHYL 1,2,4-BENZENETRICARBOXYLATE

: Iupac Name：trimethyl benzene-1,2,4-tricarboxylate; CAS No.: 2459-10-1; Molecular Weight：252.22008; Modify Date.: 2022-11-29 09:49; Introduction:
Clear colorless to yellow viscous liquid
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1. Names and Identifiers

: 1.1 Name; TRIMETHYL 1,2,4-BENZENETRICARBOXYLATE; 1.2 Synonyms; 1,2,4-benzenetricarboxylic acid trimethyl ester 1,2,4-trimethylbenzenetricarboxylate 1,2,4-Tris(methoxycarbonyl)benzene benzene-1,2,4-tricarboxylic acid trimethyl ester benzene-1,2,4-tricarboxylicacidtrimethylester EINECS 219-547-3 Methyl trimellitate MFCD00043629 TIMTEC-BB SBB007965 TRIMELLITIC ACID TRIMETHYL ESTER TRIMETHYL BENZENE-1,2,4-TRICARBOXYLATE TRIMETHYL TRIMELLITATE; View all

1.3 CAS No.: 2459-10-1

1.4 CID: 17159

1.5 EINECS(EC#): 219-547-3

1.6 Molecular Formula: C12H12O6 (isomer)

1.7 Inchi: InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3

1.8 InChIkey: MJHNUUNSCNRGJE-UHFFFAOYSA-N

1.9 Canonical Smiles: COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC

1.10 Isomers Smiles: COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC

2. Properties

2.1 Density: 1.241

2.1 Melting point: 38-40 °C(lit.)

2.1 Boiling point: 194 °C12 mm Hg(lit.)

2.1 Refractive index: n20/D 1.523(lit.)

2.1 Flash Point: 140.4°C

2.1 Precise Quality: 252.06300

2.1 PSA: 78.90000

2.1 logP: 1.04640

2.1 Appearance: Clear colorless to yellow viscous liquid

2.2 Chemical Properties: Clear colorless to yellow viscous liquid TRIMETHYL 1,2,4-BENZENETRICARBOXYLATESupplier

2.3 Spectral Properties: Index of Refraction= 1.5230 at 20 deg C

3. Use and Manufacturing

3.1 Methods of Manufacturing: ESTERIFICATION OF TRIMELLITIC ANHYDRIDE WITH METHYL ALCOHOL

4. Safety and Handling

4.1 Risk Statements: S24/25

4.1 Safety Statements: S24/25

4.1 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.2 RIDADR: NONH for all modes of transport

4.2 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

7. Synthesis Route

2459-10-1Total: 28 Synthesis Route

95-63-6 74 Suppliers

2459-10-1 14 Suppliers

Literatures:
Monatshefte fuer Chemie, , vol. 31, p. 1297
Yield: null

922-67-8 137 Suppliers

2459-10-1 14 Suppliers

Literatures:
Rodrigo, Sanjeewa K.; Powell, Israel V.; Coleman, Michael G.; Krause, Jeanette A.; Guan, Hairong Organic and Biomolecular Chemistry, 2013 , vol. 11, # 44 p. 7653 - 7657
Yield: ~92%

692-91-1

2459-10-1 14 Suppliers

Literatures:
WO2012/82725 A1, ;
Yield: null

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8. Precursor and Product

precursor:

186581-53-3

922-67-8

3588-17-8

121-46-0

528-44-9

91250-79-2

289660-60-2

552-30-7

67-56-1

303982-90-3

95-63-6

1119-43-3

22572-84-5

692-91-1

116896-74-3

6018-41-3

692-92-2

762-42-5

41895-83-4

251316-71-9

1119-72-8

105903-40-0

59776-81-7

1257982-53-8

View all

product :

63746-12-3

61124-37-6

10312-55-7

25147-76-6

33890-03-8

10347-14-5

552-30-7

9. Other Information

9.0 Chemical Properties: Clear colorless to yellow viscous liquid

9.1 Uses: Trimethyl 1,2,4-benzenetricarboxylate has been used in the synthesis of polymers which can be cleaved at predetermined sites by ionizing radiations.

9.2 Disposal Methods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

9.3 Production: (1979) No Data|(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS

9.4 Manufacturing Info: 1,2,4-Benzenetricarboxylic acid, 1,2,4-trimethyl ester: ACTIVE|ADDITION OF TRIMELLITIC ACID ESTERS, INCLUDING TRIMETHYL 1,2,4-BENZENETRICARBOXYLATE, MARKEDLY DECREASED DRIFT OF AGROCHEMICAL POWDER & IMPROVED FLUIDITY & ADHESIVENESS ON PLANTS.|PLASTICIZER (POSSIBLE USE)

10. Computational chemical data

Molecular Weight: 252.22008g/mol
Molecular Formula: C₁₂H₁₂O₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 252.06338810
Monoisotopic Mass: 252.06338810
Complexity: 338
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 78.9
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiAMQAkwAEIqYfL7viOwAACAAAQAACAAAQAACAAAAAAAAAAAA==