에톡시메틸렌말론산 디에틸에스테르
Diethyl (ethoxymethylene)malonate
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
87-13-8- 표준 SMILES
CCOC=C(C(=O)OCC)C(=O)OCC- InChIKey
LTMHNWPUDSTBKD-UHFFFAOYSA-N- 분자식
- C10H16O5
- 평균 분자량
- 216.23 g/mol
- 단동위원소 질량
- 216.09977361
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 물성보충 중
- XLogP
- 1.5
- 극성 표면적
- 61.8 Ų
- 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
Other Classes -> Esters, Other
Industrial compound
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
2.1
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section146.8 Ų [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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
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
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
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
하류 제품
관련 반응
918건
화합물 노트
불러오는 중…