Diethyl isophthalate
Basic information
- CAS
636-53-3- Standard SMILES
CCOC(=O)c1cccc(C(=O)OCC)c1- InChIKey
JLVWYWVLMFVCDI-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- Diethyl isophthalate
- IUPAC
- diethyl benzene-1,3-dicarboxylate
- English name
- DIETHYL ISOPHTHALATE
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
DIETHYL ISOPHTHALATE636-53-31,3-Benzenedicarboxylic acid, diethyl esterIsophthalic acid, diethyl esterHSDB 5732EINECS 211-260-1E1QJK560FYNSC 249815BRN 2052705NSC-249815DTXSID5027277DIETHYL ISOPHTHALATE [HSDB]
Show more names
DEIPEthyl isophthalateDiethylm-phthalateRARECHEM AL BI 0071Isophthalic acid diethylisophthalicaciddiethylesterisophthalicacid,diethylester
1,3-Benzenedicarboxylic acid, 1,3-diethyl esterRefChem:587234DTXCID0072771,3Benzenedicarboxylic acid, diethyl ester211-260-1Diethyl m-phthalatediethyl benzene-1,3-dicarboxylateDiethyl isophthlate
Database identifiers
- CAS
636-53-3- PubChem CID
- 12491
- DTXSID
DTXSID5027277- UNII
- E1QJK560FY
- EC Number
- 211-260-1
- Nikkaji
- J79.774J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
PolymersPlastics & Rubber -> Phthalate Esters
SpringerMaterials PropertiesBoiling point
Density1.1239 @ 17 °C/4 °C
SolubilityINSOL IN WATER
Boiling Point302 °C @ 760 MM HG
Melting Point11.5 °C
Refractive IndexINDEX OF REFRACTION: 1.508 @ 18 °C/D
Physical DescriptionLiquid (mp = 11.5 deg C); [ChemIDplus]
Physicochemical properties
- Melting point
- 11.5 °C · 11.5°C
- Boiling point
- 302 °C · 302°C (estimate)
- Density
- 1.1239 · 1.1239
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryIntraperitoneal LDLo (mouse) = 1111 mg/kg; (Effects at lethal doses include somnolence and decreased activity.) [ChemIDplus] See PHTHALATE ESTERS.
Clean Water Act RequirementsToxic pollutant designated pursuant to section 307(a)(1) of the Clean Water Act and is subject to effluent limitations. /Phthalate esters/
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Non-Human Toxicity Excerpts
PHTHALATES, ISOPHTHALATES, & TEREPHTHALATES, OF WHICH SOME HAVE BEEN EMPLOYED AS PLASTICIZERS, WERE SYNTHESIZED & PURIFIED. TOXICITY TESTS WERE CONDUCTED, USING MAMMALIAN CELL CULTURES & LIMITED MOUSE STUDIES. THE LOW-MOLECULAR WEIGHT ESTERS & THEIR ISOMERS MANIFESTED TOXIC RESPONSES, WHILE THE ESTERS CONTAINING ALKYL GROUPS C6 TO C9 WERE DEVOID OF TOXIC EFFECT. THE RESULTS INDICATED THE NEED FOR GOOD QUALITY CONTROL PROCEDURES TO PREVENT THE ACCESS OF POTENTIALLY TOXIC PLASTICIZERS IN DEVICES FOR MEDICAL & PARAMEDICAL APPLICATIONS. DIETHYL ISOPHTHALATE CAUSED DEATH IN MICE L-CELLS & CHICK EMBRYO CELLS, & EXERTED A DEPRESSANT EFFECT, INDUCED OBSERVABLE PTOSIS, & CAUSED DEATH IN MICE AFTER IP ADMIN OF 5 MMOLE/KG.
Regulatory information
Clean Water Act RequirementsToxic pollutant designated pursuant to section 307(a)(1) of the Clean Water Act and is subject to effluent limitations. /Phthalate esters/
Safety data
Chemistry & industry
Uses & manufacturing
Uses
Used as plasticizer; [HSDB]
PLASTICIZER
U.S. Production
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of ManufacturingESTERIFICATION OF ISOPHTHALIC ACID WITH ETHYL ALCOHOL
General Manufacturing Information1,3-Benzenedicarboxylic acid, 1,3-diethyl ester: INACTIVE
Applications
UsesDIETHYL ISOPHTHALATE is used as a heavy solvent in the production of toluene diisocyanate using the BASF process.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
2 records
Compound notes
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