기본 정보
- 표준 SMILES
CC(C(=O)O)C(=O)O- InChIKey
ZIYVHBGGAOATLY-UHFFFAOYSA-N- 분자식
- C4H6O4
- 평균 분자량
- 118.09 g/mol
- 단동위원소 질량
- 118.02660867
이름 및 식별자
- 우선 이름
- Methylmalonic Acid
- IUPAC
- 2-methylpropanedioic acid
- 영어명
- 2-Methylpropanedioic acid
- 분자식
- C4H6O4
- 분자량
- 118.09
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1215348-94-9、516-05-2- PubChem CID
- 487
- DTXSID
DTXSID00199549- ChEMBL
CHEMBL1232416- ChEBI
CHEBI:30860- UNII
- 8LL8S712J7
- EC Number
- 208-219-5、693-939-6
- Nikkaji
- J6.302I
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
Solubility
679000
679.0 mg/mL
Melting Point
135
135 °C
물리화학적 성질
- 녹는점
- 128 · 128-130 °C (lit.)
- 끓는 점
- 272.71 °C · 272.71°C (rough estimate)
- 밀도
- 1.45 · 1.45
- 굴절률
- 1.4304 · 1.4304 (estimate)
- 인화점
- 2 ℃ · 2℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 3.07 · 3.07, 5.76(at 25℃)
- 색상
- 하얀색
- Specific Gravity
- 1.455 · 1.455
- 수소이온지수(pH)
- 3.23 · 3.23(1 mM solution);2.6(10 mM solution);2.05(100 mM solution)
- 수용성
- 녹는
- BRN
- 1756084 · 1756084
- InChI
- 1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
- InChIKey
- ZIYVHBGGAOATLY-UHFFFAOYSA-N
- SMILES
- CC(C(O)=O)C(O)=O
- NIST
- Methylmalonic acid(516-05-2)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 5.4% (3 of 56) of reports.
Warning
H315 (94.6%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (94.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (92.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 56 reports by companies.;There are 5 notifications provided by 53 of 56 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and Categories
Skin Irrit. 2 (94.6%);Eye Irrit. 2 (94.6%);STOT SE 3 (92.9%)
Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (100%)
독성 정보
Health Effects
Chronically high levels of methylmalonic acid are associated with at least 5 inborn errors of metabolism including: Malonyl CoA decarboxylase deficiency, Malonic Aciduria, Methylmalonate Semialdehyde Dehydrogenase Deficiency, Methylmalonic Aciduria and Methylmalonic Aciduria Due to Cobalamin-Related Disorders.
Toxicity Summary
Methylmalonic acid is a vital intermediate in the metabolism of fat and protein. Abnormalities in methylmalonic acid metabolism lead to methylmalonic aciduria. This metabolic disease is attributed to a block in the enzymatic conversion of methylmalonyl CoA to succinyl CoA. Accumulation of Methylmalonic acid in the body has been shown to be toxic.
안전 데이터
- wgk
- 3
- rtecs
- OO1400000
- ridadr
- UN 1648 3 / PGII
- HS 번호
- 29171900
- risk_code
- 36/37/38-36-20/21/22-11
- hazard_code
- Xi,Xn,F
- safety_code
- 26-36/37-16
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolite Pathways
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency;3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency;3-hydroxyisobutyric acid dehydrogenase deficiency;3-hydroxyisobutyric aciduria;3-Methylcrotonyl Coa Carboxylase Deficiency Type I;3-Methylglutaconic Aciduria Type I;3-Methylglutaconic Aciduria Type III;3-Methylglutaconic Aciduria Type IV;Beta-Ketothiolase Deficiency;Isobutyryl-coa dehydrogenase deficiency;Total 22 pathways, visit the HMDB page for details
용도 및 제조
응용 분야
용도2-Methylpropanedioic acid binds with coenzyme A to form methylmalonyl-CoA, also a metabolic intermediate transformed to succinic acid (SA) by a vitamin B12-dependent catalytic step, and is broadly used as a clinical biomarker of functional vitamin B12 status.
일반 설명Methylmalonic acid is an indicator of vitamin B12 deficiency and methylmalonic acidemia. This Certified Spiking Solution is suitable for use in preparation of calibrators or controls in clinical and diagnostic testing using GC/MS or LC/MS.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Methylmalonic acid is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It is functionally related to a malonic acid. It is a conjugate acid of a methylmalonate(1-).
관련 반응
연결된 노트
불러오는 중…