아세트초산에틸
에틸아세토아세테이트 · 아세토아세트산에틸 · 아세트초산에틸 · 에틸 아세토아세테이트 · 1-에톡시뷰테인-1,3-다이온 · 3-옥소뷰탄산, 에틸 에스터 · 3-옥소뷰티르산, 에틸 에스터 · 아세토아세트산, 에틸 에스터
식별자 및 물리적 특성
| CAS No. | 141-97-9 |
|---|---|
| 분자식 | C6H10O3 |
| 평균 분자량 | 130.14 g/mol |
| 단동위원소 질량 | 130.06299418 g/mol |
| SMILES | CCOC(=O)CC(C)=O |
| InChIKey | XYIBRDXRRQCHLP-UHFFFAOYSA-N |
| PubChem CID | 8868 |
| ChEMBL | CHEMBL169176 |
| ChEBI | CHEBI:4893 |
| EC No. | 205-516-1 |
| DTXSID | DTXSID2027092 |
| 현지명 | 아세트초산에틸 |
화학 및 물리적 성질
| XLogP | 0.2 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 117 |
| LogP(분배 계수) | log Kow = 0.250.27 |
| 냄새 | PLEASANT GREEN, FRUITY, RUM ODOR기분 좋은 과일 맛. |
| 맛 | RIPE FRUIT TASTE |
| 밀도 | 1.028 at 68 °F (USCG, 1999) - Denser than waterwill sink1.0282 AT 20 °C/4 °CRelative density (water = 1): 1.0211.022-1.0271.0282 @ 20°C1.029 g/mL at 20 °C(lit.) |
| Color/Form | COLORLESS LIQUID |
| 용해도 | SOL IN ABOUT 35 PARTS WATERSOL IN BENZENE, & CHLOROFORMMISCIBLE WITH ETHER, & ACETONEwater solubility = 1.11X10+5 mg/l @ 17 °C110 mg/mL at 17 °CSolubility in water, g/100ml at 20 °C: 2.86miscible in alcohol, ether, ethyl acetate, 1 ml in 12 ml water116g/L(20°C) |
| 인화점 | 135 °F (USCG, 1999)184 °F CC (84.4 °C)70 °C c.c.185 °F |
| 끓는 점 | 363 °F at 760 mmHg (USCG, 1999)180.8 °C AT 760 MM HG180.00 to 181.00 °C. @ 760.00 mm Hg181 °C180.8 °C @760 [mm Hg]181 °C(lit.) |
| 녹는점 | less than -112 °F (USCG, 1999)-45 °C−43 °C(lit.) |
| 증기 밀도 | 4.48Relative vapor density (air = 1): 4.484.48 (vs air) |
| 증기압 | 0.78 [mmHg]0.78 MM HG AT 25 °CVapor pressure, kPa at 20 °C: 0.10.78 [mm Hg] @25 °C1 mm Hg ( 28.5 °C) |
| 굴절률 | MAX ABSORPTION (ALCOHOL): 248 NM (LOG E= 3.2)INDEX OF REFRACTION: 1.4194 AT 20 °C/DSADTLER REFERENCE NUMBER: 101 (IR, PRISM)1.418-1.421n20/D 1.419 |
| FEMA | 2415 | ETHYL ACETOACETATE |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 11(at 25℃) |
| 물리적 상태 | 액체 |
| 색상 | APHA: ≤15 |
| 비중 | 1.027~1.035 (20/4℃) |
| pH | 4.0 (110g/l, H2O, 20℃) |
| 폭발한계 | 1.0-54%(V) |
| 생물학적 소스 | synthetic |
| 향취 유형 | 과일 같은 |
| 용해도 | 116g/L(20℃) |
| 비열 | Cp(liquid): 1.91 J/(g·K), at 25℃ |
| JECFA Number | 595 |
| Merck | 14,3758 |
| BRN | 385838 |
| 헨리 상수 | 9.0×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 15.0(Ambient) |
| 안정성 | 안정적인. 산, 염기, 산화제, 환원제, 알칼리 금속과 호환되지 않습니다. 타기 쉬운. |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 |
| InChIKey | XYIBRDXRRQCHLP-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(C)=O |
| LogP(분배 계수) | 0.8 at 20℃ |
| 표면장력 | 31.93mN/m at 298.15K |
| NIST | Butanoic acid, 3-oxo-, ethyl ester(141-97-9) |
| EPA | Ethyl acetoacetate (141-97-9) |
화학적 성질
Ethyl 3-Oxobutanoate is a colorless liquid with a fruity, ethereal, sweet odor reminiscent of green apples. It is used to create fresh, fruity top notes in feminine fine fragrances. Ethyl acetoacetate occurs in flavors of natural materials such as coffee, strawberries, and yellow passion fruits.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 76.8% (1836 of 2392) of all reports.WarningH319 (17.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 2392 reports by companies from 13 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1836 of 2392 reports by companies.There are 9 notifications provided by 556 of 2392 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-oxo-, ethyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-oxo-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, ethyl 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: 12-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/1965Ethyl acetoacetate: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. Substance may be transported hot. For hybrid vehicles, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. If molten aluminum is involved, refer to ERG Guide 169. (ERG, 2024) |
용도
용도
주로 의학, 염료, 살충제 등에 사용됩니다. 또한 식품 첨가물 및 향료 및 향수에 사용할 수 있습니다.
개요
The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and amino pyrine, and vitamin B1; as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food.
출처
Naturally occurring in strawberry, coffee, sherry, passion fruit juice (yellow), babaco fruit (Carica pentagona Heilborn) and bread.
일반 설명
A colorless liquid with a fruity odor. Flash point 185°F. Boiling point 365°F. May cause adverse health effects if ingested or inhaled. May irritate to skin, eyes and mucous membranes. Used in organic synthesis and in lacquers and paints.
제조 및 합성 방법
제조 방법
Ethyl acetoacetate is produced industrially by treatment of diketene with ethanol. The preparation of ethyl acetoacetate is a classic laboratory procedure . It is prepared via the Claisen condensation of ethyl acetate. Two moles of ethyl acetate condense to form one mole each of ethyl acetoacetate and ethanol.