말론산 디메틸
Dimethyl malonate
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기본 정보
- CAS
108-59-8- 표준 SMILES
COC(=O)CC(=O)OC- InChIKey
BEPAFCGSDWSTEL-UHFFFAOYSA-N- 분자식
- C5H8O4
- 평균 분자량
- 132.11 g/mol
- 단동위원소 질량
- 132.04225874
개요
dimethyl malonate has been reported in Astragalus mongholicus, Astragalus membranaceus, and Myrtus communis with data available.
이름 및 식별자
- 우선 이름
- Dimethyl malonate
- IUPAC
- dimethyl propanedioate
- 현지명
- 말론산 디메틸
- 영어명
- Dimethyl malonate
- 분자식
- C5H8O4
- 분자량
- 132.11
이름 및 동의어
Dimethyl malonate108-59-8Dimethyl propanedioateMethyl malonateMALONIC ACID, DIMETHYL ESTERDTXSID4029145EM8Y79998CDTXCID309145RefChem:134253203-597-8Malonic Acid Dimethyl EsterPropanedioic acid, dimethyl ester
이름 더 보기
디메틸말로네이트말론산디메틸말론산메틸디메틸말론산프로판디오익산,디메틸에스테르2-메틸프로판디오에이트다이메틸말로네이트DMMdimthyl malonateDIMETHYL MALONATdimethyl1,3-propanedioateMINA-009Malonic acid dDimethyl malote
1,3-dimethyl propanedioateC5H8O4MFCD00008460Malonic acid-dimethyl esterDimethyl 1,3-propanedioateCAS-108-59-8CCRIS 8981propanedioic acid dimethyl ester
데이터베이스 식별자
- CAS
108-59-8- PubChem CID
- 7943
- DTXSID
DTXSID4029145- ChEMBL
CHEMBL1986332- UNII
- EM8Y79998C
- EC Number
- 203-597-8
- Nikkaji
- J1.499K
물성
구조 계산 물성보충 중
- XLogP
- 0
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 104
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
LogP-0.05
Flavoring AgentsEU Flavoring substances
Vapor Pressure14.7 [mmHg]
Physical Description
Liquid
Liquid; [Merck Index] Colorless liquid with an ester-like odor; [OECD SIDS: Malonic Acid Diesters - 2005]
Ionization Efficiency
Positive
1.58
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- -62 °C · -62 °C (lit.)
- 끓는 점
- 180 · 180-181 °C (lit.)
- 밀도
- 1.156 g/mL · 1.156 g/mL at 25 °C (lit.)
- 증기 밀도
- 1 · >1 (vs air)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 86.3% (1530 of 1773) of all reports.
Warning
H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1773 reports by companies from 16 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanedioic acid, dimethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanedioic acid, 1,3-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanedioic acid, 1,3-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: 04-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20020
Dimethyl malonate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes no skin irritation and mild to moderate eye irritation in rabbits; No adverse effects observed in oral or dermal lethal-dose studies of rats (LD50s > 2,000 mg/kg); Reversible hepatocellular hypertrophy (considered indicative of liver metabolism rather than systemic toxicity) observed in an oral repeated-dose study of rats at the highest tested dose (1,000 mg/kg/day); No evidence of reproductive toxicity, developmental toxicity, or mutagenicity; [OECD SIDS: Malonic Acid Diesters - 2005] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and Categories
화학 및 산업
용도 및 제조
UsesNaturally occurring as a volatile in fruits such as pineapples, bananas, and blackberries; Used as an intermediate for agrochemicals, pharmaceuticals, industrial chemicals, and other compounds; [OECD SIDS: Malonic Acid Diesters - 2005]
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Propanedioic acid, 1,3-dimethyl ester: ACTIVE
응용 분야
개요Dimethyl malonate is a diester derivative of malonic acid. It is a common reagent for organic synthesis used, for example, as a precursor for barbituric acid. It is also used in the malonic ester synthesis. It can be synthesized from dimethoxymethane and carbon monoxide.
용도Dimethyl malonate is a reagent used in organic synthesis. It acts as a precursor for the synthesis of mono-substituted and di-substituted acetic acid, barbiturates, vitamin B1 and vitamin B6. It is used in the pharmaceutical industry to prepare pharmaceuticals like chloroquine and butazolidin. It is involved in the synthesis of diastereomeric pure thienylpyridines by reacting with 1,3-diphenylprop-2-enyl acetate.
일반 설명Dimethyl malonate undergoes enantioselective palladium-catalyzed allylic substitution reaction with 1,3-diphenylprop-2-enyl acetate to yield diastereomeric pure thienylpyridines.
제조 방법
생산 방법Dimethyl malonate is produced via direct esterification of methanol with malonic acid under azeotropic conditions.
상·하류 제품 정보
상류 원료
관련 반응
723건
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