1,3-Benzenedicarboxylic acid, 4-methyl-, 1,3-dimethyl ester

HCID 89971CAS 23038-61-1

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Basic information

Standard SMILES: COC(=O)c1ccc(C)c(C(=O)OC)c1
InChIKey: MTDRWWFCMSDTBL-UHFFFAOYSA-N
Molecular formula: C11H12O4
Average molar mass: 208.21 g/mol
Monoisotopic mass: 208.07355886

Names & identifiers

Preferred name: 1,3-Benzenedicarboxylic acid, 4-methyl-, 1,3-dimethyl ester
IUPAC: dimethyl 4-methylbenzene-1,3-dicarboxylate
English name: dimethyl 4-methylisophthalate
Molecular formula: C11H12O4
Molecular weight: 208.21

Names & synonyms

Dimethyl 4-methylisophthalate1,3-Benzenedicarboxylic acid, 4-methyl-, 1,3-dimethyl esterEINECS 245-393-1DTXSID3066849Isophthalic acid, 4-methyl-, dimethyl esterRefChem:72432DTXCID2036794245-393-1MTDRWWFCMSDTBL-UHFFFAOYSA-N23038-61-1dimethyl 4-methylbenzene-1,3-dicarboxylateMFCD09878878

Show more names

4-Methyl-diMethyl isophthalate4-Methylisophthalic acid dimethyl ester

Dimethyl 4-methyl-1,3-benzenedicarboxylate1,3-dimethyl 4-methylbenzene-1,3-dicarboxylate1,3-Benzenedicarboxylic acid, 4-methyl-, dimethyl esterDimethyl4-methylisophthalateSCHEMBL97770SCHEMBL821898Dimethyl 4-methylisophthalate, 97%AKOS016009162

Database identifiers

CAS: 23038-61-1
PubChem CID: 89971
DTXSID: DTXSID3066849
EC Number: 245-393-1
Nikkaji: J33.624F

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 249

Physicochemical properties

Boiling point: 284.3 · 284.3±20.0 °C(Predicted)
Density: 1.147 · 1.147±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
EPA Substance Registry System: 4 · Dimethyl 4-methylisophthalate (23038-61-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501