2-Oxobutanoic Acid (HCID 58)

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 물성

XLogP: 0.1
극성 표면적: 54.4 Å²
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

물리화학적 성질

녹는점: 30 · 30-34 °C(lit.)
끓는 점: 84 °C20 · 84 °C20 mm Hg(lit.)
밀도: 1.2 · 1.2000
굴절률: 1.3972 · 1.3972 (estimate)
FEMA: 3723 · 3723 | 2-OXOBUTYRIC ACID
인화점: 179 °F · 179 °F
저장 조건: 2 °C · Store at +2°C to +8°C.
용해도: 2 O: · H2O: 가용성0.1g/mL, 투명
산도 계수 (pKa): 2.5 · 2.5(at 25℃)
물리적 상태: 액체
Specific Gravity: 1.3972 · 1.3972 (20/4℃)
색상: 흰색에서 거의 흰색
냄새: 1 % · 프로필렌 글리콜 중 1.00%. 스위트 브라운 카라멜 크리미 락토닉
수소이온지수(pH): 3.11 · 3.11(1 mM solution);2.38(10 mM solution);1.79(100 mM solution);
냄새 유형: 캐러멜 같은
생물학적 소스: synthetic
JECFA Number: 589 · 589
BRN: 1700514 · 1700514
주요 응용: 청소용품화장품음식 및 음료개인 위생 관리
InChI: 1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N
SMILES: CCC(C(O)=O)=O
LogP: -0.75 · -0.75
NIST: 2 · Butanoic acid, 2-oxo-(600-18-0)
EPA: 2 · 2-Oxobutyric acid (600-18-0)

화학적 성질

2-Oxobutyric acid has a sweet, brown, caramel, creamy odor.

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 2건

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
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

Metabolite Pathways3-Phosphoglycerate dehydrogenase deficiency

용도 및 제조

UsesUsed as a flavoring agent; [FDA]

Use Classification · 3건

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 · 3건

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.

상·하류 제품 정보

상류 원료

D-2-Aminobutyric acid

하류 제품

부클록신산 ALPHA-KETOBUTYRIC ACID SODIUM SALT 5-브로모-3-메틸린돌 에틸3-메틸-2-인돌카르복실레이트 에틸3-브로모-2-옥소부티레이트 에틸3-옥소부타노에이트나트륨염 Butanoic acid, 2-oxo-, 1,1-dimethylethyl ester 3-Methyl-4-phenylquinoline-2-carboxylic acid 1H-피롤로[2,3-b]피리딘-2-카르복실산,3-메틸-(2S,3R)-2-Amino-3-(4-hydroxy-phenyl)-butyric acid

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

추가 설명

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

연결된 노트

불러오는 중…

2-Oxobutanoic Acid

기본 정보

개요