Diethyl (ethoxymethylene)malonate (HCID 6871)

이름 및 식별자

우선 이름: Diethyl (ethoxymethylene)malonate
IUPAC: diethyl 2-(ethoxymethylidene)propanedioate
현지명: 에톡시메틸렌말론산 디에틸에스테르
영어명: Diethyl ethoxymethylenemalonate
분자식: C10H16O5
분자량: 216.23

이름 및 동의어

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

이름 더 보기

에톡시메틸렌말론산디에틸에스테르EMMEDEEMMDiethyl 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 61.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 15
형식 전하: 0
복잡도: 224

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Esters, Other

Industrial compound

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Ionization Efficiency · 6건

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]

물리화학적 성질

녹는점: -33 °C · -33°C
끓는 점: 279 · 279-283 °C(lit.)
밀도: 1.08 g/mL · 1.080 g/mL at 20 °C(lit.)
증기압: 0.1 hPa · <0.1 hPa
굴절률: 20 · n20/D 1.463
인화점: 311 °F · 311 °F
저장 조건: 30 °C · Store below +30°C.
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 액체
색상: 무색투명~연황색
수용성: 불용성
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
NIST: Propanedioic acid, (ethoxymethylene)-, diethyl ester(87-13-8)
EPA: Propanedioic acid, (ethoxymethylene)-, diethyl ester (87-13-8)

화학적 성질

CLEAR COLOURLESS TO LIGHT YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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 · 1건

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 · 3건

Diethyl ethoxymethylenemalonate

D: Other compounds that may form peroxides

Kelly

Hazard Classes and CategoriesAcute Tox. 4 (99.1%)

독성 정보

Toxicity DataLCLo (mouse) = 44 mg/m3

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: OO1100000
독성: LD50 orally in Rabbit: 925 mg/kg LD50 dermal Rat > 2000 mg/kg
HS 번호: 29189090
risk_code: 22-36/37/38-42/43
hazard_code: Xn
safety_code: 26-36/37/39-27-24/25
기존화학 물질: KE-13446
자연 발화 온도: 215 °C
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1A
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

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

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

응용 분야 · 1건

용도Diethyl ethoxymethylenemalonate is used for synthesis of pyrido[3,2-e]pyrimido[1,2-c]pyrimidines. Initially, it was used to monitor lysine decarboxylase activity. It is useful in the determination of amino acids by precolumn derivatization by using reversed-phase high-performance liquid chromatography (HPLC). It plays an important role in the Gould-Jacobs reaction to prepare quinolines. For example, anile reacts with this reagent to give 4-hydroxyquinoline. It acts as an intermediate in the production of flumequine, which is a fluoroquinolone antibiotic.

상·하류 제품 정보

상류 원료

오소포름산에틸 말론산 디에틸

하류 제품

날리딕스산 Fleroxacin 4-히드록시-7-(트리플루오로메틸)퀴놀린 7-BROMO-3,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID 노르플록사신 Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate 알라클로르 ETHYL 4-CHLORO-3-METHYLTHIENO[2,3-B]PYRIDINE-5-CARBOXYLATE Lomefloxacin 5,6,7,8-테트라히드로피리도[4,3-d]피리미딘-4(3H)-온 6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE 3,4-DIHYDRO-8-HYDROXY-4-OXOQUINOLINE-3-CARBOXYLIC ACID

공급사50 곳

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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