4-메틸-2-옥소발레르산
4-Methyl-2-oxovaleric acid
기본 정보
- CAS
816-66-0- 표준 SMILES
CC(C)CC(=O)C(=O)O- InChIKey
BKAJNAXTPSGJCU-UHFFFAOYSA-N- 분자식
- C6H10O3
- 평균 분자량
- 130.14 g/mol
- 단동위원소 질량
- 130.06299418
개요
4-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It is a branched-chain keto acid and a 2-oxo monocarboxylic acid. It is functionally related to a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.
이름 및 식별자
- 우선 이름
- 4-Methyl-2-oxovaleric acid
- IUPAC
- 4-methyl-2-oxopentanoic acid
- 현지명
- 4-메틸-2-옥소발레르산
- 영어명
- 4-Methyl-2-oxovaleric acid
- 분자식
- C6H10O3
- 분자량
- 130.14
이름 및 동의어
4-methyl-2-oxopentanoic acid816-66-04-Methyl-2-oxovaleric acidalpha-Ketoisocaproic acid2-OXO-4-METHYLPENTANOIC ACID2-Oxoisocaproate2-Oxoisocaproic acid4-methyl-2-oxopentanoatePentanoic acid, 4-methyl-2-oxo-alpha-oxoisocaproate2-Oxo-4-methylvaleric acid2-Oxoleucine
이름 더 보기
4-메틸-2-옥소발레르산KETOLEUCINEALPHA KETOISOCAPROATE2-keto-isocaproateALPHA-KETOLEUCINEMethyl-2-oxovalericIsopropylpyruvicacid
2-ketoisocaproate2-oxo-4-methylpentanoatealpha-keto-isocaproic acid2-keto-4-Methylvaleric acid4GUJ8AH400DTXSID6061157CHEBI:48430CHEBI:17865
데이터베이스 식별자
- CAS
816-66-0- PubChem CID
- 70
- DTXSID
DTXSID6061157- ChEMBL
CHEMBL445647- ChEBI
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 126
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.053-1.058
Flavoring AgentsEU Flavoring substances
Solubility
32 mg/mL
Soluble in water
Soluble (in ethanol)
Boiling Point251 °C
Melting Point8 - 10 °C
Refractive Index1.432-1.442
Physical Description
Liquid
Pale yellow liquid; fruity aroma
물리화학적 성질
- 녹는점
- 8 · 8-10 °C
- 끓는 점
- 82 · 82-83 °C11 mm Hg(lit.)
- 밀도
- 1.055 g/mL · 1.055 g/mL at 20 °C(lit.)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationPentanoic acid, 4-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (100%)
독성 정보
Health EffectsChronically high levels of keto-leucine are associated with Maple Syrup Urine Disease.
Toxicity SummaryKetoleucine is a metabolite that accumulates in Maple Syrup Urine Disease (MSUD) and shown to compromise brain energy metabolism by blocking the respiratory chain.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 3
- HS 번호
- 2918.30.9000
- risk_code
- 34
- hazard_code
- C
화학 및 산업
약리 정보
Tissue LocationsNeuron
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
General Manufacturing InformationPentanoic acid, 4-methyl-2-oxo-: ACTIVE
응용 분야
출처Reported found in banana, asparagus, cheese, white wine, cocoa, blue cheese and provolone cheese.
용도4-Methyl-2-oxovaleric acid is an intermediate in the metabolism of leucine and also used as flavoring agents.
상·하류 제품 정보
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하류 제품
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