옥살아세트산
옥살아세트산 · 옥살아세트산(OXALACETICACID) · OXALACETIC ACID · OXALOACETIC ACID · 2-OXOSUCCINIC ACID · OAA · OXOBUTANEDIOIC ACID · oxalacetic
식별자 및 물리적 특성
| CAS No. | 328-42-7 |
|---|---|
| 분자식 | C4H4O5 |
| 평균 분자량 | 132.07 g/mol |
| 단동위원소 질량 | 132.00587323 g/mol |
| SMILES | O=C(O)CC(=O)C(=O)O |
| InChIKey | KHPXUQMNIQBQEV-UHFFFAOYSA-N |
| PubChem CID | 970 |
| ChEMBL | CHEMBL1794791 |
| ChEBI | CHEBI:30744 |
| EC No. | 206-329-8 |
| DTXSID | DTXSID8021646 |
| 현지명 | 옥살아세트산 |
화학 및 물리적 성질
| XLogP | -0.6 |
|---|---|
| 극성 표면적 | 91.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 158 |
| 물질 분류 | Other Classes -> Organic Acids |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| 용해도 | 134 mg/mLH2O: 100 mg/mL |
| 녹는점 | 161 °C161 °C (dec.)(lit.) |
| Physical Description | Off-white powder[Alfa Aesar MSDS]Solid |
| Collision Cross Section | 139.45 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| 끓는 점 | 163.94°C (rough estimate) |
| 밀도 | 1.3067 (rough estimate) |
| 증기압 | 0.003Pa at 20℃ |
| 굴절률 | 1.4000 (estimate) |
| 인화점 | 88°C |
| 저장 조건 | -20°C |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 2.22(at 25℃) |
| 색상 | 흰색에서 황백색까지 |
| pH | 3.05(1 mM solution)2.29(10 mM solution)1.68(100 mM solution) |
| 생물학적 소스 | synthetic (organic) |
| 용해도 | 녹는 |
| Merck | 14,6909 |
| BRN | 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(분배 계수) | -1.04 at 20℃ |
| NIST | Oxalacetic acid(328-42-7) |
| EPA | Oxalacetic acetic (328-42-7) |
화학적 성질
off-white crystals
안전 및 규제
| GHS 분류 | DangerH314 (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. |
|---|---|
| 규제 정보 | Chemical: Butanedioic acid, oxo-Status: Active Update: 14-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22927Butanedioic acid, oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | Causes convulsions in acute intraperitoneal studies of mice[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See Oxalic acid and Acetic acid. |
| Hazard Classes and Categories | Skin Corr. 1B (88.5%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3261 8/PG 2 |
| 관세 코드 | 29183000 |
| 위험 문구(R) | 34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45 |
| 포장분류 | II |
| 위험 등급 | 8Eye Irrit. 2 |
| 기존화학 물질 | KE-27566 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Oxaloacetic 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.
용도
Oxaloacetic 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 설명
Oxaloacetic 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.