아디프산디에틸에스테르
다이에틸아디페이트 · 디에틸아디프산 · 아디프산디에틸에스테르 · 다이에틸 아디페이트 · ETHYL ADIPATE · Diethyl adipatate · DIETHYL HEXANEDIOATE · Diethylester kyseliny adipove
식별자 및 물리적 특성
| CAS No. | 141-28-6 |
|---|---|
| 분자식 | C10H18O4 |
| 평균 분자량 | 202.25 g/mol |
| 단동위원소 질량 | 202.12050906 g/mol |
| SMILES | CCOC(=O)CCCCC(=O)OCC |
| InChIKey | VIZORQUEIQEFRT-UHFFFAOYSA-N |
| PubChem CID | 8844 |
| ChEBI | CHEBI:34697 |
| EC No. | 205-477-0 |
| DTXSID | DTXSID2021999 |
| 현지명 | 아디프산디에틸에스테르 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 157 |
| 물질 분류 | Other Classes -> Esters, Other |
| 화장품 | Cosmetic ingredients (Diethyl Adipate) -> CIR (Cosmetic Ingredient Review) |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Diethyl hexanedioate) -> IFRA transparency List |
| Plasticizers | Plasticizer |
| 밀도 | 1.0076 @ 20 °C1.009 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Color/Form | Colorless liquid |
| 용해도 | Soluble in ethanol and ethyl etherIn water, 4230 mg/l @ 20 °C<0.1g/L |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 245 °C251 °C (lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| 녹는점 | -20--19 °C (lit.) |
| 굴절률 | n20/D 1.427(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 냄새 | Pleasant, rather powerful odor of vinousoily-slightly fruity character |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 불용성. |
| Merck | 14,162 |
| BRN | 1780035 |
| 헨리 상수 | 2.7×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향기피부 컨디셔닝피부 컨디셔닝 - 보습제 |
| InChI | 1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 |
| InChIKey | VIZORQUEIQEFRT-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCCCC(=O)OCC |
| LogP(분배 계수) | 2.370 (est) |
| 표면장력 | 32.7mN/m at 293.15K |
| NIST | Hexanedioic acid, diethyl ester(141-28-6) |
| EPA | Hexanedioic acid, diethyl ester (141-28-6) |
화학적 성질
Clear Colorless oily liquid. Soluble in ethanol and other organic solvents, insoluble in water.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 100% (95 of 95) of all reports.Not ClassifiedAggregated GHS information provided per 95 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Hexanedioic acid, 1,6-diethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 10-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16772Hexanedioic acid, diethyl ester: 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 human health |
| 유해성 요약 | Oral LD50 (mouse) = 8100 mg/kg[RTECS] An irritant[MSDSonline] |
| Hazard Classes and Categories | Not Classified |
| 처리 방법 | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| 환경 거동 | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 45(SRC), determined from a water solubility of 4,230 mg/l at 20 °C(2) and a regression-derived equation(3), indicates that diethyl adipate is expected to have very high mobility in soil(SRC). Volatilization of diethyl adipate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.6X10-6 atm-cu m/mole(SRC), from a vapor pressure of 0.058 mm Hg(4) and its water solubility(2). Volatilization from dry soil surfaces is not expected to be an important environmental fate process based on the vapor pressure(4). Diethyl adipate was degraded to adipic acid using an activated sludge inoculum(5), suggesting biodegradation may be an important fate process in soils(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 45(SRC), determined from a water solubility of 4,230 mg/l at 20 °C(2) and a regression-derived equation(3), indicates that diethyl adipate is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 3.6X10-6 atm-cu m/mole(SRC), from a vapor pressure of 0.058 mm Hg(4) and its water solubility(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 10 and 110 days, respectively(SRC). A base-catalyzed second-order hydrolysis rate constant of 0.12 L/mole-sec(SRC) was estimated using a structure estimation method(5) |
용도
개요
Diethyl adipate (DEA) is a green organic solvent that can be used as a separating agent to extract various alcohols, such as methanol, ethanol and propanol, from aqueous solutions. DEA is also frequently employed in studies of saponification reactions with sodium hydroxide solutions during distillation processes.
용도
Diethyl adipate(DEA) is an organic solvent that can be used in organic synthesis, plasticizer, polymer and fragrance synthesis. DEA can also be used in the synthesis of hexanediol and oligoadipamide, which can be layered with perfluoropolyether networks for protective coating applications.
용도
Diethyl adipate is occasionally used in perfumery as a solvent fixative. Has been used in flavor compositions, mainly as a solvent, modifier, blender or fixative. It has not much of a distinct character, but acts mostly softening, mellowing upon an established flavor composition.
일반 설명
Diethyl adipate (DEA), a fatty ester, is processed from the esterification of adipic acid and ethanol. It can be used as a plasticizer.