3-메틸-2-옥소부티르산계속
3-Methyl-2-oxobutanoic acid
기본 정보
- CAS
759-05-7- 표준 SMILES
CC(C)C(=O)C(=O)O- InChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-N- 분자식
- C5H8O3
- 평균 분자량
- 116.11 g/mol
- 단동위원소 질량
- 116.04734411
개요
3-methyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a branched-chain keto acid and a 2-oxo monocarboxylic acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.
이름 및 식별자
- 우선 이름
- 3-Methyl-2-oxobutanoic acid
- IUPAC
- 3-methyl-2-oxobutanoic acid
- 현지명
- 3-메틸-2-옥소부티르산계속
- 영어명
- 3-Methyl-2-oxobutyric aciddiscontinued
- 분자식
- C5H8O3
- 분자량
- 116.12
이름 및 동의어
3-Methyl-2-oxobutanoic acid759-05-73-Methyl-2-oxobutyric acidalpha-Ketoisovaleratealpha-ketovaline2-Oxo-3-methylbutanoic acidDimethylpyruvic acidButanoic acid, 3-methyl-2-oxo-2-ketovaline2-keto-3-methylbutyric acidIsopropylglyoxylic acid2-Oxo-3-methylbutyric acid
이름 더 보기
3-메틸-2-옥소부티르산계속2-Ketoisovaleric acid2-oxoisovaleric acida-Ketoisovaleric acidα-Keto-Valineα-Ketoisovaleric acidTalabostat Impurity 34ALPHA-KETOISOVALERICACID
alpha-Oxoisovaleric acidalpha-keto-valine2-Ketoisovaleratealpha-oxo-beta-methylbutyricacid34P71D50E0CHEBI:16530alpha-Oxo-beta-methylbutyric acidFEMA NO. 3869, ACID-
데이터베이스 식별자
- CAS
759-05-7- PubChem CID
- 49
- DTXSID
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 115
실험 및 물리화학적 성질
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.115-1.120
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point251 °C
Melting Point31.5 °C
Refractive Index1.436-1.446
Physical Description
Solid
Pale yellow liquid; fruity aroma
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationButanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
독성 정보
Health EffectsChronically high levels of alpha-ketoisovaleric acid are associated with Maple Syrup Urine Disease.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 2918300090
- 기존화학 물질
- KE-27599
화학 및 산업
약리 정보
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
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.
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-methyl-2-oxo-: ACTIVE
응용 분야
출처Reported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa
상·하류 제품 정보
상류 원료
관련 반응
1건
화합물 노트
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