基本情報
- CAS
2459-10-1- 標準SMILES
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1- InChIKey
MJHNUUNSCNRGJE-UHFFFAOYSA-N- 分子式
- C12H12O6
- 平均分子量
- 252.22 g/mol
- 単同位体質量
- 252.0633881
名称と識別子
- 優先名称
- Trimethyl 1,2,4-benzenetricarboxylate
- IUPAC
- trimethyl benzene-1,2,4-tricarboxylate
- 現地名
- トリメリット酸トリメチル
- 英語名
- TRIMETHYL 1,2,4-BENZENETRICARBOXYLATE
- 分子式
- C12H12O6
- 分子量
- 252.22
名称と別名
Trimethyl trimellitate2459-10-1Trimethyl benzene-1,2,4-tricarboxylateTRIMETHYL 1,2,4-BENZENETRICARBOXYLATEMethyl trimellitateTrimellitic acid trimethyl ester1,2,4-Benzenetricarboxylic acid, 1,2,4-trimethyl esterDTXSID80446201,2,4-Benzenetricarboxylic acid, trimethyl ester16O7DT5N66DTXCID6024620HSDB 5880
名称をさらに表示
トリメリット酸トリメチル1,2,4-ベンゼントリカルボン酸トリメチルトリメリト酸トリメチル1,2,4-トリ(メトキシカルボニル)ベンゼンベンゼン-1,2,4-トリカルボン酸トリメチルトリメチル 1,2,4-ベンゼントリカルボキシラートmethyltrimellitateTIMTEC-BB SBB0079651,2,4-Tris(methoxycarbonyl)benzenerimethylbenzene-1,2,4-tricarboxylate1,2,4-Benzenetricarboxylic acid trimethyl
EINECS 219-547-3AI3-082191,2,4-BENZENETRICARBOXYLIC ACID, TRIMETHYLTRIMETHYL 1,2,4-BENZENETRICARBOXYLATE [HSDB]RefChem:899737Trimethyl benzene1,2,4tricarboxylate1,2,4Benzenetricarboxylic acid, trimethyl ester1,2,4Benzenetricarboxylic acid, 1,2,4trimethyl ester
データベース識別子
- CAS
2459-10-1- PubChem CID
- 17159
- DTXSID
DTXSID8044620- ChEMBL
CHEMBL3183850- UNII
- 16O7DT5N66
- EC Number
- 219-547-3
- Nikkaji
- J1.813I
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 78.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 6
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 337
実験および物理化学的性質
PolymersPlastics & Rubber -> Phthalate Esters
SpringerMaterials PropertiesBoiling point
Density1.261
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point194 °C at 12 mm Hg
Melting Point-13 °C
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Refractive IndexIndex of Refraction= 1.5230 at 20 °C
Physical DescriptionWhite solid; [MSDSonline]
物理化学的性質
- 融点
- 38 · 38-40 °C (lit.)
- 沸点
- 194 °C/12 · 194 °C/12 mmHg (lit.)
- 比重(密度)
- 1.261 g/mL · 1.261 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.01 mm · 0.01 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.523(lit.)
- 闪点
- 230 °F · >230 °F
- 溶解性
- Insoluble in water
- 外見
- clear liquid
- 色
- Colorless to Light orange to Yellow
- 水溶解度
- 1.11 g/L · 1.11g/L at 20℃
- 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
- InChIKey
- MJHNUUNSCNRGJE-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(C(=O)OC)c(c1)C(=O)OC
- LogP
- 1.96 at · 1.96 at 25℃
- CAS データベース
- 2459 · 2459-10-1(CAS DataBase Reference)
- EPAの化学物質情報
- Trimethyl trimellitate (2459-10-1)
化学的性質
化学的特性Clear colorless to yellow viscous liquid
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。
GHS分類
GHS Classification
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1,2,4-Benzenetricarboxylic acid, trimethyl ester
Regulation (EC) No 1935/2004 (amended)
Status: Active Update: 15-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27667
Hazards SummarySalivation, weakness, and weight loss were observed in oral lethal dose studies of rats; Rats died 4 days after dosing; Oral LD50 (rat) = 12,232 mg/kg; [HSDB] May cause irritation; [MSDSonline] See PHTHALATE ESTERS.
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
安全と保護具
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.
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.
TSCA Test Submissions
Trimethyl 1,2,4-benzenetricarboxylate (CAS# 2459-10-1) was evaluated for acute oral toxicity. The test substance was administered by intragastric intubation to young adult ChR-CD male rats. Dosage levels and mortality data are as follows: 10,000 (0/10); 11,000 (4/10); 12,000 (4/10); and 14,000 mg/kg of body weight (8/10), with all deaths occurring 4-days after dosing. Clinical signs at 10,000 mg/kg and above included salivation, weakness, stained and wet perineal area, stained face, pallor, chromodacryorrhea, and moderate weight loss. The LD50 was determined to be 12,232 mg/kg b.w.
Non-Human Toxicity ExcerptsTRIMETHYL 1,2,4-BENZENETRICARBOXYLATE WAS NOT MUTAGENIC IN SALMONELLA TYPHIMURIUM STRAINS TA100 OR TA98 IN THE PRESENCE OR ABSENCE OF S-9 LIVER ENZYMES.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173990
- 化審法
- (3)-1371
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- Hazard Classifications
- Aquatic Chronic 2
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 2459-10-1(Hazardous Substances Data)
化学と産業
用途と製造
UsesPossible use as plasticizer; [HSDB]
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1979) No Data
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of ManufacturingESTERIFICATION OF TRIMELLITIC ANHYDRIDE WITH METHYL ALCOHOL
General Manufacturing Information
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)
応用分野
使用Trimethyl 1,2,4-benzenetricarboxylate has been used in the synthesis of polymers which can be cleaved at predetermined sites by ionizing radiations.
一般的な説明Standard enthalpy of combustion of trimethyl 1,2,4-benzenetricarboxylate has been measured using bomb calorimetry.
上流・下流製品情報
下流製品
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