乙氧基甲叉丙二酸二乙酯 (HCID 6871)

名称与标识

首选名称: Diethyl (ethoxymethylene)malonate
IUPAC: diethyl 2-(ethoxymethylidene)propanedioate
中文名: 乙氧基甲叉丙二酸二乙酯
英文名: Diethyl ethoxymethylenemalonate
分子式: C10H16O5
分子量: 216.23

名称与别名

Diethyl ethoxymethylenemalonate87-13-8Diethyl (ethoxymethylene)malonateEthoxymethylenemalonic acid diethyl esterDiethyl EMMEPropanedioic acid, (ethoxymethylene)-, diethyl esterDTXSID5052591NSC-9068MALONIC ACID, (ETHOXYMETHYLENE)-, DIETHYL ESTER6KF8220SZ8NSC-62117DTXCID2031164

展开更多名称

甲叉萘啶酸杂质C二乙基乙氧基丁烯酮氧基甲叉丙二酸二乙酯乙氧甲叉丙二酸二乙酯乙氧基亚甲基丙二酸酯乙氧基甲叉丙二酸二乙酯乙氧亚甲基丙二酸二乙酯乙氧基亚甲基丙二酸二乙酯萘啶酸杂质C EP标准品EMMEDEEMMDiethyl 2-(ethoxymethylene)propanedioatediethyl (ethoxymethylidene)propanedioate2-Ethoxymethylene-malonic acid diethyl esteronatetl1483enemaL

Propanedioic acid, 2-(ethoxymethylene)-, 1,3-diethyl esterRefChem:133377Propanedioic acid, 2-(ethoxymethylene)-, diethyl ester201-725-7Diethyl 2-(ethoxymethylene)malonateDiethyl Ethoxymethylidenemalonate1,3-diethyl 2-(ethoxymethylidene)propanedioateMFCD00009148

数据库标识

CAS: 87-13-8
PubChem CID: 6871
DTXSID: DTXSID5052591
UNII: 6KF8220SZ8
EC Number: 201-725-7
Nikkaji: J61.661C

性质

结构计算性质

XLogP: 1.5
极性表面积: 61.8 Å²
氢键供体: 0
氢键受体: 5
可旋转键: 8
重原子: 15
形式电荷: 0
复杂度: 224

实验与物化性质

Chemical Classes · 2 条

Other Classes -> Esters, Other

Industrial compound

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Ionization Efficiency · 6 条

Positive

2.1

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section146.8 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5052591]

物理化学性质

熔点: -33 °C · -33°C
沸点: 279 · 279-283 °C(lit.)
密度: 1.08 g/mL · 1.080 g/mL at 20 °C(lit.)
蒸气压: 0.1 hPa · <0.1 hPa
折射率: 20 · n20/D 1.463
闪点: 311 °F · 311 °F
储存条件: 30 °C · Store below +30°C.
溶解度: Chloroform (Slightly), Ethyl Acetate (Slightly)
形态: Liquid
颜色: Clear colorless to light yellow
水溶解性: insoluble
BRN: 880058 · 880058
InChI: 1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3
InChIKey: LTMHNWPUDSTBKD-UHFFFAOYSA-N
SMILES: CCO\C=C(\C(=O)OCC)C(=O)OCC
LogP: 1.5 · 1.5-2.1 at pH7
CAS 数据库: 87 · 87-13-8(CAS DataBase Reference)
NIST化学物质信息: Propanedioic acid, (ethoxymethylene)-, diethyl ester(87-13-8)
EPA化学物质信息: Propanedioic acid, (ethoxymethylene)-, diethyl ester (87-13-8)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory Information · 2 条

Status: Active Update: 29-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12518

Diethyl ethoxymethylenemalonate: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 条

A moderate skin irritant; Causes somnolence and gastrointestinal changes in oral lethal-dose studies of rats; [RTECS] An irritant; May cause skin and respiratory sensitization; Harmful by ingestion; [Alfa Aesar MSDS] Search for (87-13-8[EC/RN Number]) AND (allergic OR dermatitis OR asthma OR sensitizer OR sensitization): no results; [PubMed]

Peroxide Forming Chemical · 3 条

Diethyl ethoxymethylenemalonate

D: Other compounds that may form peroxides

Kelly

Hazard Classes and CategoriesAcute Tox. 4 (99.1%)

毒理信息

Toxicity DataLCLo (mouse) = 44 mg/m3

安全数据

wgk: 1
tsca: TSCA listed
毒性: LD50 orally in Rabbit: 925 mg/kg LD50 dermal Rat > 2000 mg/kg
RTECS号: OO1100000
存储类别: 10 - Combustible liquids
安全说明: 26-36/37/39-27-24/25
海关编码: 29189090
自燃温度: 215 °C
危险品标志: Xn
危险性类别: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1A
危险类别码: 22-36/37/38-42/43

化学与工业

用途与制造

UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]

General Manufacturing InformationPropanedioic acid, 2-(ethoxymethylene)-, 1,3-diethyl ester: ACTIVE

应用领域 · 3 条

用途一种分子中含有多种活性基团的重要有机原料，能与多种物质进行缩聚和环化缩合，现主要用于合成氟哌酸

用途有机合成原料，用于医药、染料等产品制造。

用途它是一种重要的药物中间体，广泛应用于医药；农药和助剂等方面的合成，是生产氯喹；氟哌酸；罗美沙星的中间体

制备方法

合成方法乙氧基甲叉丙二酸二乙酯的合成通常采用丙二酸二乙酯与原甲酸三乙酯进行缩合反应并脱除一份子乙醇得到缩合中间体，缩合中间体再消除一分子乙醇得到乙氧基甲叉丙二酸二乙酯。

生产方法将原甲酸三乙酯、醋酐、丙二酸二乙酯和无水氧化锌的混合物搅拌加热，在102-115℃保温2.5h，在115-127℃保温7h，再补加部分醋酐和原甲酸三乙酯，继续升温至127-145℃保温2h，145-155℃保温2h。然后将反应物冷至室温，过滤。滤液减压蒸馏，收集108-110℃（33Pa）馏分，得成品，收率50-60%。

上下游产品信息

上游原料

原甲酸三乙酯丙二酸二乙酯

下游产品

试剂价格

A13776 · 1000g: 乙氧亚甲基丙二酸二乙酯Diethyl ethoxymethylenemalonate — 1335元
11434 · 100g: 乙氧基甲叉丙二酸二乙酯Diethyl Ethoxymethylenemalonate, 99+%, Thermo Scientific Chemicals — 361元

供应商50 家

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京一化生物科技有限公司13429882898; 13429882898

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乙氧基甲叉丙二酸二乙酯

基本信息