Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Trimethylpyruvic acid
TRIMETHYLPYRUVIC ACID · NSC-16648 · ca.60%aq.soln. · TriMethyl pyruvate · RARECHEM AL BO 2323 · tert-butylglyoxylicacid · Pyruvic acid, trimethyl- · Glyoxylic acid, tert-butyl-
식별자 및 물리적 특성
| CAS No. | 815-17-8 |
|---|---|
| 분자식 | C6H10O3 |
| 평균 분자량 | 130.14 g/mol |
| 단동위원소 질량 | 130.06299418 g/mol |
| SMILES | CC(C)(C)C(=O)C(=O)O |
| InChIKey | IAWVHZJZHDSEOC-UHFFFAOYSA-N |
| PubChem CID | 13150 |
| ChEMBL | CHEMBL3182620 |
| ChEBI | CHEBI:180663 |
| EC No. | 212-418-2 |
| DTXSID | DTXSID9027314 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 141 |
| 물질 분류 | Other Classes -> Organic Acids |
| Physical Description | Crystalline solid[MSDSonline] |
| 녹는점 | 90.5°C |
| 끓는 점 | 80 °C / 15mmHg |
| 밀도 | 1.06 |
| 굴절률 | 1.4270-1.4320 |
| 인화점 | 13 °C |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 물에 용해됨 |
| 물리적 상태 | powder to lump to clear liquid |
| pKa(산도 계수) | 2.65±0.54(Predicted) |
| 색상 | White or Colorless to Almost white or Almost colorless |
| InChI | InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9) |
| InChIKey | IAWVHZJZHDSEOC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(=O)C(C)(C)C |
| NIST | Butanoic acid, 3,3-dimethyl-2-oxo-(815-17-8) |
| EPA | 3,3-Dimethyl-2-oxobutyric acid (815-17-8) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.DangerH314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Status: Cease Manufacture Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22695 |
| 유해성 요약 | A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[MSDSonline] |
| Hazard Classes and Categories | Skin Corr. 1B (94%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| 수질 위해 등급(WGK) | WGK 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 3261 |
| 관세 코드 | 2918300090 |
| 위험 문구(R) | 36/37/38-34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-37/39-45-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 8Skin Corr. 1B |
| 기존화학 물질 | KE-11715 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
| 유해 물질 데이터 | 815-17-8(Hazardous Substances Data) |
용도
용도
3,3-Dimethyl-2-oxobutyric acid was used as an inhibitor in a study for tuberculosis,as it was analyzed for its binding affinity to pantothenate synthetase (PS), an essential metabolic enzyme in the pantothenate biosynthetic.