3-메틸-2-옥소부티르산계속

3-Methyl-2-oxobutanoic acid

HCID 49CAS 759-05-7

기본 정보

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

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
DTXSID6061078
ChEMBL
CHEMBL146554
ChEBI
CHEBI:16530
UNII
34P71D50E0
EC Number
212-065-4
Nikkaji
J39.558G

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

실험 및 물리화학적 성질

Density1.115-1.120
Solubility · 2건

Soluble in water

Soluble (in ethanol)

Boiling Point · 2건

170.5

251 °C

Melting Point · 2건

31.5

31.5 °C

Refractive Index1.436-1.446
Physical Description · 2건

Solid

Pale yellow liquid; fruity aroma

물리화학적 성질

녹는점
31.5 ℃ · 31.5℃
끓는 점
170.5 ℃ · 170.5℃
밀도
0.9968 · 0.9968
굴절률
1.385 · 1.3850
FEMA
3869 · 3869 | 3-METHYL-2-OXOBUTANOIC ACID
저장 조건
2 · 2-8°C

화학적 성질

3-Methyl-2-oxobutanoic acid has a fruity aroma.

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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.;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

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%);Skin Corr. 1B (66.7%);Eye Dam. 1 (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).

규제 정보

Regulatory InformationButanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

tsca
TSCA listed
HS 번호
2918300090
기존화학 물질
KE-27599

화학 및 산업

약리 정보

Tissue LocationsPlacenta
Cellular LocationsCytoplasm;Extracellular;Membrane;Mitochondria
Metabolite Pathways · 1건

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 17 pathways, visit the HMDB page for details

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 · 4건

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

공급사50 곳

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州理文科技有限公司18028686850 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

추가 설명

정의ChEBI: A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.

관련 반응

1건

연결된 노트

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