CAS 10420-33-4 Dimethyl acetylsuccinate (HCID 112039)

基本情報

CAS: 10420-33-4
標準SMILES: COC(=O)CC(C(C)=O)C(=O)OC
InChIKey: XREKLQOUFWBSFH-UHFFFAOYSA-N
分子式: C8H12O5
平均分子量: 188.18 g/mol
単同位体質量: 188.06847348

名称と識別子

優先名称: Dimethyl acetylsuccinate
IUPAC: dimethyl 2-acetylbutanedioate
現地名: アセチルこはく酸ジメチル
英語名: Dimethyl acetylsuccinate
分子式: C8H12O5
分子量: 188.18

名称と別名

Dimethyl acetylsuccinate10420-33-4Dimethyl 2-acetylsuccinate1,4-dimethyl 2-acetylbutanedioateButanedioic acid, acetyl-, dimethyl esterDTXSID0041692LOE57K9I2CEINECS 233-897-4Butanedioic acid, 2-acetyl-, 1,4-dimethyl esterACETOSUCCINIC ACID, DIMETHYL ESTERDTXCID8021692EC 233-897-4

名称をさらに表示

アセチルこはく酸ジメチルアセチルブタン二酸ジメチル2-アセチルブタン二酸ジメチルジメチルアセチルスクシナート2-アセチルコハク酸メチル2-アセチルブタン二酸1,4-ジメチルDI2-アセチルこはく酸メチルアセチルこはく酸ジメチル, 96%DMASUNII:LOE57K9I2CDimethyl acetylsucciDimethylacylsuccinateDimethyl acetylsucciteDoimethyl AcetylsuccinateDimethyl Acetylsuccinate >DiMethyl acetylsuccinate (DMAS)1,4-Dimethyl 2-acetyl-succinate

ACETYLSUCCINIC ACID, DIMETHYL ESTERSUCCINIC ACID, ACETYL-, DIMETHYL ESTERRefChem:588241233-897-4dimethyl 2-acetylbutanedioateAcetylsuccinic Acid Dimethyl EsterMFCD00008448NCGC00254875-01

データベース識別子

CAS: 10420-33-4
PubChem CID: 112039
DTXSID: DTXSID0041692
ChEMBL: CHEMBL3184248
UNII: LOE57K9I2C
EC Number: 233-897-4
Nikkaji: J212.384C

物性

構造計算による物性

XLogP: -0.2
極性表面積: 69.7 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 221

実験および物理化学的性質

Physical DescriptionDry Powder

物理化学的性質

融点: 33 °C · 33 °C (lit.)
沸点: 129 · 129-134 °C/12 mmHg (lit.)
比重(密度): 1.16 g/mL · 1.16 g/mL at 25 °C (lit.)
蒸気圧: 19.6 Pa · 19.6Pa at 25℃
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 30 g/l · 30g/l OECD テストガイドライン 105
酸解離定数(Pka): 10.53 · 10.53±0.59(Predicted)
外見: solid
色: White or Colorless to Almost white or Almost colorless
爆発限界(explosive limit): 0.72 · 0.72-11.1%(V)
水溶解度: 56.2 g/L · water: soluble 56.2g/L at20°C
InChI: 1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
InChIKey: XREKLQOUFWBSFH-UHFFFAOYSA-N
SMILES: COC(=O)CC(C(C)=O)C(=O)OC

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 83.3% (5 of 6) of all reports.

Warning

H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 2-acetyl-, 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: 06-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/11159

Dimethyl acetylsuccinate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (16.7%)

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 2918.30.7000
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

Industry UsesDye

General Manufacturing Information · 2 件

Food, beverage, and tobacco product manufacturing

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester: ACTIVE

応用分野

使用Dimethyl Acetylsuccinate was used in preparation of β-carbolines via diastereo- and enantioselective Bronsted acid catalyzed N-acyliminium cyclization cascades of tryptamines and keto acids/esters.

一般的な説明Dimethyl acetylsuccinate undergoes sulfuric acid catalyzed Pechmann condensation with the corresponding resorcinol derivative to give 7-hydroxycoumarins.