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옥살아세트산

Oxaloacetic Acid

HCID 970
새 노트새 반응견적 요청하기
인쇄 미리보기

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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
328-42-7
표준 SMILES
O=C(O)CC(=O)C(=O)O
InChIKey
KHPXUQMNIQBQEV-UHFFFAOYSA-N
분자식
C4H4O5
평균 분자량
132.07 g/mol
단동위원소 질량
132.00587323

개요

Oxaloacetic acid is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a geroprotector and a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of an oxaloacetate(2-).

이름 및 식별자

우선 이름
Oxaloacetic Acid
IUPAC
2-oxobutanedioic acid
현지명
옥살아세트산
영어명
Oxaloacetic acid
분자식
C4H4O5
분자량
132.07

이름 및 동의어

oxalacetic acidoxaloacetic acid328-42-72-Oxobutanedioic acidoxaloacetateKetosuccinic acidOxosuccinic acid2-Ketosuccinic acidButanedioic acid, oxo-Bioepg2-oxo-butanedioic acidketo-oxaloacetate
이름 더 보기
옥살아세트산옥살아세트산(OXALACETICACID)2-OXOSUCCINIC ACIDOAAOXOBUTANEDIOIC ACIDoxalaceticNSC 77688NSC 2842052-OXOSUCCINICOXLACETIC ACID
DTXSID8021646NSC-776882F399MM81JDTXCID901646CHEBI:30744Acid, OxalaceticAcid, Oxaloacetic2 Ketosuccinic Acid

데이터베이스 식별자

CAS
328-42-7
PubChem CID
970
DTXSID
DTXSID8021646
ChEMBL
CHEMBL1794791
ChEBI
CHEBI:30744
UNII
2F399MM81J
EC Number
206-329-8
Nikkaji
J5.675H

물성

구조 계산 물성보충 중

XLogP
-0.6
극성 표면적
91.7 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
3
무거운 원자 수
9
형식 전하
0
복잡도
158

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility134 mg/mL
Melting Point161 °C
Physical Description · 2건

Off-white powder; [Alfa Aesar MSDS]

Solid

Collision Cross Section139.45 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

물리화학적 성질

녹는점
161 °C · 161 °C (dec.)(lit.)
끓는 점
163.94 °C · 163.94°C (rough estimate)
밀도
1.3067 · 1.3067 (rough estimate)
증기압
0.003 Pa · 0.003Pa at 20℃
굴절률
1.4 · 1.4000 (estimate)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H314 (88.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 61 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Butanedioic acid, oxo-

Status: Active Update: 14-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22927

Butanedioic acid, oxo-: 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 SummaryCauses convulsions in acute intraperitoneal studies of mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Oxalic acid and Acetic acid.
Hazard Classes and CategoriesSkin Corr. 1B (88.5%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk
3
tsca
TSCA listed

화학 및 산업

약리 정보

Tissue LocationsLiver
Cellular LocationsMitochondria
Metabolite Pathways2-Hydroxyglutric Aciduria (D And L Form)

용도 및 제조

General Manufacturing InformationButanedioic acid, 2-oxo-: ACTIVE
응용 분야 · 3건

개요Oxaloacetic acid, also known as oxalacetic acid, is is an α-keto acid and a key component of cellular metabolism in its conjugate base form, oxaloacetate. Oxaloacetate reacts with acetyl-coenzyme A (acetyl-CoA; ) and water to form citrate in the first step of the citric acid cycle and is regenerated by oxidation of L-malate in the final step. It is an intermediate in gluconeogenesis that is formed in mitochondria via carboxylation of pyruvate and subsequently decarboxylated and phosphorylated to form phosphoenolpyruvate. It can be converted to aspartate via addition of an amino group from glutamate. Oxaloacetate (30 μmol/min per 100 g for 30 minutes, i.v.) reduces blood glutamate levels, severity of neurological dysfunction, and brain edema in a rat model of closed head injury.

용도Oxaloacetic acid is a substrate for malate dehydrogenase and oxaloacetate decarboxylase. It is an inhibitor of succinic dehydrogenase. It is four carbon dicarboxylic acid that is an intermediate in the citric acid cycle and glucogenesis.

일반 설명Oxaloacetic acid is a dicarboxylic acid. It is an intermediate in the citric acid cycle. It is highly soluble in water and is present ubiquitously. It is produced in the mitochondria by the action of pyruvate carboxylase on pyruvate. Breakdown products of oxaloacetate includes malate, pyruvate and aspartic acid.

상·하류 제품 정보

상류 원료

관련 반응

31건
반응 기록 만들기
HRID 41851 반응식
HRID 41851반응물로uspto-grants-2013_09
HRID 133665 반응식
HRID 133665반응물로uspto-grants-2008_06
HRID 133666 반응식
HRID 133666반응물로uspto-grants-2008_06
HRID 133667 반응식
HRID 133667반응물로uspto-grants-2008_06
HRID 133672 반응식
HRID 133672반응물로uspto-grants-2008_06
HRID 219511 반응식
HRID 219511반응물로uspto-grants-2012_06
HRID 252661 반응식
HRID 252661반응물로uspto-grants-2011_01
HRID 252662 반응식
HRID 252662반응물로uspto-grants-2011_01
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화합물 노트

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새 노트새 반응견적 요청하기
인화점
88 °C · 88°C
저장 조건
-20 °C · -20°C
용해도
2 O: · H2O: 100 mg/mL
물리적 상태
가루
산도 계수 (pKa)
2.22 · 2.22(at 25℃)
색상
흰색에서 황백색까지
수소이온지수(pH)
3.05 · 3.05(1 mM solution);2.29(10 mM solution);1.68(100 mM solution)
생물학적 소스
synthetic (organic)
수용성
녹는
Merck
14 · 14,6909
BRN
1705475 · 1705475
안정성
안정적인. 강한 산화제와 호환되지 않습니다. 냉장보관하세요.
InChI
1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
InChIKey
KHPXUQMNIQBQEV-UHFFFAOYSA-N
SMILES
OC(=O)CC(=O)C(O)=O
LogP
-1.04 at · -1.04 at 20℃
NIST
Oxalacetic acid(328-42-7)
EPA
Oxalacetic acetic (328-42-7)

화학적 성질

off-white crystals

ridadr
UN 3261 8/PG 2
HS 번호
29183000
risk_code
34
hazard_code
C
safety_code
26-36/37/39-45
포장분류
II
위험 등급
8
기존화학 물질
KE-27566
Hazard Classifications
Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids
pyridoxamine피리독살 하이드로클로라이드2-디히드록시포스피노일옥시아크릴산L-아스파라긴 산산 D, L- 아스 파트D(+)-Malic acid

하류 제품

Diethyl oxalacetate시트르산디메틸2-옥소부탄디오에이트4-Pyrimidinol
추가 설명 · 1건

정의ChEBI: Oxaloacetic acid is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite and a geroprotector. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of an oxaloacetate(2-).