基本情報
- CAS
636-53-3- 標準SMILES
CCOC(=O)c1cccc(C(=O)OCC)c1- InChIKey
JLVWYWVLMFVCDI-UHFFFAOYSA-N- 分子式
- C12H14O4
- 平均分子量
- 222.24 g/mol
- 単同位体質量
- 222.08920892
名称と識別子
- 優先名称
- Diethyl isophthalate
- IUPAC
- diethyl benzene-1,3-dicarboxylate
- 現地名
- ベンゼン-1,3-ジカルボン酸ジエチル
- 英語名
- DIETHYL ISOPHTHALATE
- 分子式
- C12H14O4
- 分子量
- 222.24
名称と別名
DIETHYL ISOPHTHALATE636-53-31,3-Benzenedicarboxylic acid, diethyl esterIsophthalic acid, diethyl esterHSDB 5732EINECS 211-260-1E1QJK560FYNSC 249815BRN 2052705NSC-249815DTXSID5027277DIETHYL ISOPHTHALATE [HSDB]
名称をさらに表示
1,3-ベンゼンジカルボン酸ジエチルベンゼン-1,3-ジカルボン酸ジエチルイソフタル酸ジエチルm-フタル酸ジエチル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
データベース識別子
- CAS
636-53-3- PubChem CID
- 12491
- DTXSID
DTXSID5027277- UNII
- E1QJK560FY
- EC Number
- 211-260-1
- Nikkaji
- J79.774J
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 6
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 225
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 11.5 °C · 11.5°C
- 沸点
- 302 °C · 302°C (estimate)
- 比重(密度)
- 1.1239 · 1.1239
- 屈折率
- 1.508 · 1.5080 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- Henry's Law Constant
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
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/
毒性情報
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.
法規制情報
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/
安全データ
- tsca
- TSCA listed
- 有毒物質データの
化学と産業
用途と製造
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
上流・下流製品情報
上流原料
下流製品
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