Ethylmalonic acid
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기본 정보
- CAS
601-75-2- 표준 SMILES
CCC(C(=O)O)C(=O)O- InChIKey
UKFXDFUAPNAMPJ-UHFFFAOYSA-N- 분자식
- C5H8O4
- 평균 분자량
- 132.11 g/mol
- 단동위원소 질량
- 132.04225873
개요
Ethylmalonic acid is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).
이름 및 식별자
- 우선 이름
- Ethylmalonic acid
- IUPAC
- 2-ethylpropanedioic acid
- 영어명
- ETHYLMALONIC ACID
- 분자식
- C5H8O4
- 분자량
- 132.11
이름 및 동의어
ETHYLMALONIC ACID601-75-22-ethylpropanedioic acidPropanedioic acid, ethyl-1,1-Propanedicarboxylic acidalpha-Carboxybutyric acid432NF49DFG2-ethyl-propanedioic acidDTXSID00208842CHEBI:741548NSC-96615RefChem:596788
이름 더 보기
2-EthylmalonicaciRARECHEM DK HD C012EthylmalonicAcid>Malonic acid, ethyl-2-ethylpropanedioateEthyl propoinic acidEthylmalonicacid,98%Ethylmalonic acid 97%
DTXCID50131333210-007-22-Ethylmalonic acidethylmalonateethylpropanedioic acidMalonic acid, ethyl-MFCD00002668a-Carboxybutyrate
데이터베이스 식별자
- CAS
601-75-2- PubChem CID
- 11756
- DTXSID
DTXSID00208842- ChEMBL
CHEMBL1160009- ChEBI
CHEBI:741548- UNII
- 432NF49DFG
- EC Number
- 210-007-2
- Nikkaji
- J134.569I
물성
구조 계산 물성보충 중
- XLogP
- 0.4
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 115
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility712.0 mg/mL
Melting Point112 - 114 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 112 · 112-114 °C (lit.)
- 끓는 점
- 292.77 °C · 292.77°C (rough estimate)
- 밀도
- 1.5633 · 1.5633 (rough estimate)
- 굴절률
- 1.4016 · 1.4016 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1:2.90(0);pK2:5.55(+1) (25°C)
- 색상
- 회백색
- 수용성
- 물, 메탄올(매우 희미한 탁도) 및 에탄올에 용해됩니다.
- BRN
- 774334 · 774334
- InChI
- 1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
- InChIKey
- UKFXDFUAPNAMPJ-UHFFFAOYSA-N
- SMILES
- CCC(C(O)=O)C(O)=O
- NIST
- Ethylmalonic acid(601-75-2)
화학적 성질
white to faintly pink crystalline powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
Health EffectsChronically high levels of ethylmalonic acid are associated with at least 2 inborn errors of metabolism including: Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency) and Ethylmalonic Encephalopathy.
Toxicity SummaryEthylmalonic acid is identified in the urine of patients with short-chain acyl-coenzyme A dehydrogenase deficiency, which is a fatty acid metabolism disorder.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- HS 번호
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsFibroblasts
Cellular LocationsExtracellular
용도 및 제조
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
응용 분야
용도Ethylmalonic acid is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.
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