기본 정보
- CAS
1460-34-0- 표준 SMILES
CCC(C)C(=O)C(=O)O- InChIKey
JVQYSWDUAOAHFM-UHFFFAOYSA-N- 분자식
- C6H10O3
- 평균 분자량
- 130.14 g/mol
- 단동위원소 질량
- 130.06299418
개요
3-methyl-2-oxovaleric acid is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human 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 3-methyl-2-oxovalerate.
이름 및 식별자
- 우선 이름
- alpha-Keto-beta-methylvaleric acid
- IUPAC
- 3-methyl-2-oxopentanoic acid
- 현지명
- 3-메틸-2-옥소발레릭산
- 영어명
- 3-METHYL-2-OXOVALERIC ACID
- 분자식
- C6H10O3
- 분자량
- 130.14
이름 및 동의어
3-Methyl-2-oxovaleric acid1460-34-0alpha-Keto-beta-methylvaleric acid2-OXO-3-METHYLVALERIC ACID2-Oxo-3-methylpentanoic acid3-Ethyl-3-methylpyruvic acid3-methyl-2-oxo-pentanoic acid2-oxo-3-methyl-n-valeric acid2-oxoisoleucine787T50HCIValpha-keto-beta-methyl-n-valeric acidCHEBI:35932
이름 더 보기
3-메틸-2-옥소발레릭산3-METHYL-2-OXOPENTANOIC ACIDα-Keto-β-methylvaleric acidPentanoic acid, 3-methyl-2-oxo-3-METHYL-2-OXOVALERICMETHYLETHYLPYRUVIC ACID3-methyl-2-oxovalericaciα-Keto-3-methylvaleric acid
DTXSID508626702-keto-3-methylvaleric acidalpha-oxo-beta-methylvaleric acidalpha-oxo-beta-methyl-n-valeric acidKMVARefChem:503701DTXCID30203608FEMA NO. 3870, ACID-(A+-)-
데이터베이스 식별자
- CAS
1460-34-0、39748-49-7
물성
구조 계산 물성
- XLogP
- 1.1
- 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
- 128
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point233 °C
Physical DescriptionWhite crystalline powder; slight fruity aroma
Collision Cross Section
127.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
127.3 Ų [M-H]-
물리화학적 성질
- 녹는점
- 42 °C · 42°C
- 끓는 점
- 84 °C · 84 °C / 18mmHg
- 밀도
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- FEMA
- 3870 · 3870 | 3-METHYL-2-OXOPENTANOIC ACID
- 저장 조건
- Refrigerator
- 용해도
- 130 mg/mL · DMSO : 130 mg/mL (998.92 mM)
- 산도 계수 (pKa)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Informationalpha-Keto-beta-methylvaleric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2A (100%)
독성 정보
Health EffectsChronically high levels of 3-methyl-2-oxovaleric acid are associated with Maple Syrup Urine Disease.
Toxicity Summary
3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1, whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-methyl-1-hydroxybutyl-ThPP. It is used as a clinical marker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain -keto acid dehydrogenase complex resulting in an accumulation of branched-chain amino acids and the corresponding -keto-and -hydroxy acids in blood, urine and cerebrospinal fluid causing neurological damage and mental retardation.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- WGK 3
화학 및 산업
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
공급사80 곳
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