옥살산디에틸
다이에틸옥살레이트 · 디에틸옥살산 · 옥살산디에틸 · 다이에틸 옥살레이트 · 디에틸옥살레이트 · ETHYL OXALATE · OXALIC ACID DIETHYL ESTER · DEO
식별자 및 물리적 특성
| CAS No. | 95-92-1 |
|---|---|
| 분자식 | C6H10O4 |
| 평균 분자량 | 146.14 g/mol |
| 단동위원소 질량 | 146.0579088 g/mol |
| SMILES | CCOC(=O)C(=O)OCC |
| InChIKey | WYACBZDAHNBPPB-UHFFFAOYSA-N |
| PubChem CID | 7268 |
| ChEMBL | CHEMBL3183226 |
| EC No. | 202-464-1 |
| DTXSID | DTXSID2044472 |
| 현지명 | 옥살산디에틸 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 114 |
| 물질 분류 | Other Classes -> Esters, OtherFlammable agents - 2nd degree |
| 화장품 | ChelatingPlasticiserHair conditioning |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | 0.56 |
| 냄새 | AROMATIC ODOR |
| 식품 첨가물 | Food |
| 밀도 | 1.0785 @ 20 °C/4 °C1.079 @ 20°C1.076 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Color/Form | COLORLESS, OILY LIQUID |
| 용해도 | SPARINGLY SOL IN WATER WHICH DECOMP IT GRADUALLYMISCIBLE WITH USUAL ORG SOLVENTSSOL IN ALL PROPORTIONS IN ALCOHOL, ETHER, ACETONEMISCIBLE WITH ETHYL ACETATE알코올, 에테르 및 기타 일반적인 유기 용매와 섞일 수 있습니다. |
| 인화점 | 168 °F (NFPA, 2010)168 °F CC |
| 끓는 점 | 185.7 °C @ 760 MM HG185.4 °C @760 [mm Hg]185 °C (lit.) |
| 녹는점 | -41 °C (lit.) |
| 증기 밀도 | 5.03 (vs air) |
| 증기압 | 1 mm Hg ( 47 °C) |
| 굴절률 | n20/D 1.410(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 투명한 |
| 폭발한계 | 0.42-2.67%(V) |
| 용해도 | 분해될 수 있음 |
| Merck | 14,3125 |
| BRN | 606350 |
| 헨리 상수 | 4.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 유전율 | 8.2(21℃) |
| 안정성 | 안정적이지만 습기에 민감합니다. 강한 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 킬레이팅가소제향기헤어 컨디셔닝용제 |
| InChI | 1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 |
| InChIKey | WYACBZDAHNBPPB-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(=O)OCC |
| LogP(분배 계수) | 0.560 |
| NIST | Ethanedioic acid, diethyl ester(95-92-1) |
| EPA | Ethyl oxalate (95-92-1) |
화학적 성질
A colourless, oily liquid with an aromatic odour. It is miscible with ethanol, ether, acetone, and other common organic solvents, but only slightly soluble in water.
안전 및 규제
| GHS 분류 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P337+P317, P363, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Ethanedioic acid, diethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanedioic acid, 1,2-diethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanedioic acid, 1,2-diethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 28-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14261Diethyl oxalate: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 기타 안전 정보 | IMAP assessments - Oxalate esters (C1-C4): Human health tier II assessment |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:· Combustible material: may burn but does not ignite readily. |
| 화재 가능성 | MODERATE WHEN EXPOSED TO HEAT OR FLAMETHIS ESTER IS A COMBUSTIBLE LIQ, BUT IT DOES NOT PRODUCE A FLAMMABLE CONCN OF VAPOR @ ROOM TEMP.SOME ESTERS WITH HIGHER FLASH POINTS, LIKE...ETHYL OXALATE, ARE NOT SO DANGEROUS AT ROOM TEMP. THEY ARE NEVERTHELESS READILY IGNITED AS FLAMMABLE LIQ, & SOURCE OF IGNITION MUST NOT BE ALLOWED TO COME IN CONTACT WITH THEM. |
| 건강 유해성 | Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]: |
용도
용도
Diethyl oxalate is used to prepare active pharmaceutical ingredients (API), plastics and dyestuff intermediates. It is also used as a solvent for cellulose esters, ethers, resins, perfumes and lacquers for electronics. It is involved in the transesterification reaction with phenol to get dipheny oxalate. It is also involved in the Claisen condensation ketosteroids to prepare glyoxalyl derivatives. Further, it is used to prepare sym-1,4-diphenyl-1,4-dihydro-1,2,4,5-polytetrazine. In addition to this, it is utilized in the microemulsion synthesis of zinc oxide nanoparticles.
일반 설명
Ethyl oxalate appears as a colorless liquid. Slightly denser than water and insoluble in water. Hence sinks in water. May irritate skin and mucous membranes; may be mildly toxic by ingestion; may emit irritating fumes in a fire. Vapors are much heavier than air. Used as a solvent for plastics and in the manufacture of perfumes and pharmaceuticals.
제조 및 합성 방법
생산 방법
Diethyl oxalate is produced via esterification of ethanol and oxalic acid. It is a preferred solvent for cellulose acetate and nitrate.