1,4-シクロヘキサンジオン-2,5-ジカルボン酸ジメチル

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester

HCID 94866CAS 6289-46-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C1CC(=O)C(C(=O)OC)CC1=O
InChIKey: MHKKFFHWMKEBDW-UHFFFAOYSA-N
分子式: C10H12O6
平均分子量: 228.2 g/mol
単同位体質量: 228.0633881

名称と識別子

優先名称: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
IUPAC: dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
現地名: 1,4-シクロヘキサンジオン-2,5-ジカルボン酸ジメチル
英語名: 2,5-dioxo-1,4-cyclohexanedicarboxylic acid dimethyl ester
分子式: C10H12O6
分子量: 228.2

名称と別名

Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylateDimethyl succinylsuccinateSuccinosuccinic acid, dimethyl esterDTXSID3027617NSC 5670Dimethyl 2,5-dioxo-1,4-cyclohexanedicarboxylateEINECS 228-528-9NSC 122567AI3-14663DTXCID0076171,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl esterEC 228-528-9

名称をさらに表示

1,4-シクロヘキサンジオン-2,5-ジカルボン酸ジメチルスクシノコハク酸ジメチル2,5-ジオキソシクロヘキサン-1,4-ジカルボン酸ジメチル2,5-ジオキソ-1,4-シクロヘキサンジカルボン酸ジメチルスクシニルこはく酸ジメチルスクシニロこはく酸ジメチルジメチル＝2，5-ジオキソシクロヘキサン-1，4-ジカルボキシラート1,4‐シクロヘキサンジオン‐2,5‐ジカルボン酸ジメチルDMSSdimethyl succinosuccinateDIMETHYL SUCCINYLOSUCCINATE2,5-dioxo-1,4-cyclohDimethyl succinate succinateDiMethyl succinylo succinate, 99+%Succinosuccinic acid dimethyl esterSuccinylsuccinic acid dimethyl ester

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl esterRefChem:416587228-528-9InChI=1/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3XZBODPPGVQZFEG-UHFFFAOYSA-6289-46-9Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylateMFCD00001607

データベース識別子

CAS: 6289-46-9
PubChem CID: 94866
DTXSID: DTXSID3027617
ChEMBL: CHEMBL3185753
EC Number: 228-528-9
Nikkaji: J160.439B

物性

構造計算による物性

XLogP: -0.4
極性表面積: 86.7 Å²
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: 4
重原子数: 16
形式電荷: 0
複雑度: 311

実験および物理化学的性質

Physical DescriptionCBI

物理化学的性質

融点: 154 · 154-157 °C
沸点: 330 °C · 330°C (rough estimate)
比重(密度): 1.3792 · 1.3792 (rough estimate)
蒸気圧: 0 · 0-0.002Pa at 20-50℃
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 微結晶性粉末
酸解離定数(Pka): 9.04 · 9.04±0.40(Predicted)
色: 白色～薄黄緑色
水溶解度: 0.0016 g/L · 0.0016 g/L の水に溶けます。
InChI: InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3
InChIKey: MHKKFFHWMKEBDW-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CC(=O)C(C(OC)=O)CC1=O
LogP: 2.49 at · 2.49 at 23℃ and pH7
CAS データベース: 6289 · 6289-46-9(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester (6289-46-9)

化学的性質

化学的特性white to light yellow-green fine cryst. powder

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 94.6% (106 of 112) of all reports.

Not Classified

Aggregated GHS information provided per 112 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl ester

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/1907

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

Consumer UsesPigment

Industry UsesPigment

General Manufacturing Information · 2 件

Synthetic Dye and Pigment Manufacturing

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester: ACTIVE

応用分野 · 1 件

使用Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylate is used in the production of pigments such as pigment red 122 and pigment violet 19. It also can react with 2,4-diamino-phenol to get 2,5-bis-(3-amino-4-hydroxy-phenylamino)-cyclohexa-1,4-diene-1,4-dicarboxylic acid dimethyl ester.