2-Oxobutanoic Acid
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기본 정보
- CAS
600-18-0- 표준 SMILES
CCC(=O)C(=O)O- InChIKey
TYEYBOSBBBHJIV-UHFFFAOYSA-N- 분자식
- C4H6O3
- 평균 분자량
- 102.09 g/mol
- 단동위원소 질량
- 102.03169405
개요
2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a short-chain fatty acid and a 2-oxo monocarboxylic acid. It is functionally related to a butyric acid. It is a conjugate acid of a 2-oxobutanoate.
이름 및 식별자
- 우선 이름
- 2-Oxobutanoic Acid
- IUPAC
- 2-oxobutanoic acid
- 영어명
- 2-Oxobutyric acid
- 분자식
- C4H6O3
- 분자량
- 102.09
이름 및 동의어
2-oxobutanoic acid600-18-02-ketobutyric acid2-oxobutyric acidalpha-ketobutyric acidBUTANOIC ACID, 2-OXO-3-Methylpyruvic acidKetobutyrate2-oxobutyrate2-Ketobutanoic acidButyric acid, 2-oxo-alpha-Oxo-n-butyric acid
이름 더 보기
FEMA 3723Oxobutyrate2-KETOBUTYRATEα-Ketobutyric AcidKetobutyric aci
alpha-oxobutyric acidalpha-ketobutyratealpha-OxobutyrateFEMA No. 3723B92RB6HY1ANSC-60533DTXSID9060524CHEBI:30831
데이터베이스 식별자
- CAS
600-18-0- PubChem CID
- 58
- DTXSID
DTXSID9060524- ChEMBL
CHEMBL171246- ChEBI
CHEBI:30831- UNII
- B92RB6HY1A
- EC Number
- 209-986-9
- Nikkaji
- J2.726J
물성
구조 계산 물성보충 중
- XLogP
- 0.1
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 95.1
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Amino Acids and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.200 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility
119 mg/mL
soluble in water and alcohol
(in ethanol)
Boiling Point80-82 °C (16 mm Hg)
Melting Point33 °C
Physical Description
Colorless hygroscopic paste; mp = 32-34 deg C; [Acros Organics MSDS]
Solid
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (99.8%): Causes skin irritation [Warning Skin corrosion/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 1442 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-oxo-
2-Oxobutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; May cause CNS depression; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1759
- HS 번호
- 29183000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- 포장분류
- III
- 위험 등급
- 8
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
Metabolite Pathways3-Phosphoglycerate dehydrogenase deficiency
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 2-oxo-: ACTIVE
응용 분야
출처Reported found in beer and black tea.
용도2-Oxobutyric acid (α-ketobutyric acid) may be used as an analytical reference standard for the determination of the analyte in K562 cells by high-performance liquid chromatography with fluorescence detection and in drinking water at low microgram per liter concentrations by ion chromatography technique.
일반 설명2-Oxobutyric acid is mainly found in the hydrolysates of proteins, reportedly being formed by the degradation of threonine.
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