기본 정보
- 표준 SMILES
COC(=O)CCC(=O)O- InChIKey
JDRMYOQETPMYQX-UHFFFAOYSA-N- 분자식
- C5H8O4
- 평균 분자량
- 132.11 g/mol
- 단동위원소 질량
- 132.04225874
개요
Monomethyl succinate is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a hemisuccinate and a dicarboxylic acid monoester.
이름 및 식별자
- 우선 이름
- monoMethyl succinate
- IUPAC
- 4-methoxy-4-oxobutanoic acid
- 영어명
- Mono-methyl succinate
- 분자식
- C5H8O4
- 분자량
- 132.11
이름 및 동의어
4-Methoxy-4-oxobutanoic acid3878-55-5Monomethyl succinateSuccinic acid monomethyl esterMethyl hydrogen succinateSuccinic acid, monomethyl esterButanedioic acid, monomethyl ester3-Carbomethoxypropanoic acidDTXSID7044425YA2V724S0Abutanedioic acid monomethyl esterNSC-511
이름 더 보기
Mono-Methyl Succinate 3878-55-5AKOS BBB/224MONO-METHYL SUCCITEMONO-METHYL SUCCINATSuccinic acid 1-methylMonomethyl Butanedioatemono-Methyl succinate,98%
DTXCID5024425CHEBI:75146DL-methylsuccinate3H-methylsuccinateRefChem:819335223-408-2mono-Methyl hydrogen succinateMFCD00002788
데이터베이스 식별자
- CAS
3878-55-5- PubChem CID
- 77487
- DTXSID
DTXSID7044425- ChEBI
CHEBI:75146- UNII
- YA2V724S0A
- EC Number
- 223-408-2
- Nikkaji
- J21.755G
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 118
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
Physical Description
Liquid
White to off-white crystals; [Acros Organics MSDS]
물리화학적 성질
- 녹는점
- 54 · 54-57 °C(lit.)
- 끓는 점
- 151 °C20 · 151 °C20 mm Hg(lit.)
- 밀도
- 1.0951 · 1.0951 (rough estimate)
- 굴절률
- 1.424 · 1.4240 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 4.42 · 4.42±0.17(Predicted)
- 물리적 상태
- 수정 또는 수정 덩어리
- 색상
- 흰색에서 황백색까지
- 수용성
- 물에 약간 용해됩니다.
- BRN
- 1722669 · 1722669
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다. 타기 쉬운.
- InChI
- InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
- InChIKey
- JDRMYOQETPMYQX-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CCC(O)=O
- EPA
- Butanedioic acid, monomethyl ester (3878-55-5)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Butanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 1-methyl 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)
Hazards SummaryMay cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-24281
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanedioic acid, 1-methyl ester: ACTIVE
응용 분야
개요Monomethyl succinate (Mono-Methyl Succinate) is a white crystal under normal temperature, with a fusing point of 56 ℃~ 59 ℃ and a boiling point of 151 ℃; it is dissolved in organic solvents such as alcohol, ether, and benzene, and water-insoluble. Monomethyl succinate is the intermediate of organic synthesis and pharmaceutical synthesis, is also the substrate material producing color candles, and has advantages such as burning is smokeless and odorless. The preparation method is that succinic acid, Succinic anhydried, and methyl alcohol single-esterification produce monomethyl succinate.
용도Mono-methyl Succinate is one of the substances used in the study of lactobacillus plantarum culture supernatants with potential pro-heating and anti-pathogenic properties in skin chronic wounds
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추가 설명
정의ChEBI: A dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester.
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