Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
에틸이소부틸레이트
에틸아이소-뷰티레이트 · 에틸아이소뷰틸에이트 · 에틸이소부틸레이트 · 에틸 아이소-뷰티레이트 · 에틸이소부티레이트 · ETHYL 2-METHYLPROPANOATE · PROPANOIC ACID, 2-METHYL-, ETHYL ESTER · ETHYL ISOBUTANOATE
식별자 및 물리적 특성
| CAS No. | 97-62-1 |
|---|---|
| 분자식 | C6H12O2 |
| 평균 분자량 | 116.16 g/mol |
| 단동위원소 질량 | 116.08372962 g/mol |
| SMILES | CCOC(=O)C(C)C |
| InChIKey | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
| PubChem CID | 7342 |
| ChEMBL | CHEMBL295870 |
| ChEBI | CHEBI:87303 |
| EC No. | 202-595-4 |
| DTXSID | DTXSID7047728 |
| 현지명 | 에틸이소부틸레이트 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 76.6 |
| 물질 분류 | Other Classes -> Esters, OtherFlammable agents - 3rd degree |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Ethyl isobutyrate) -> IFRA transparency List |
| LogP(분배 계수) | 1.55 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.862-0.8680.865 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | very soluble in ether1 ml in 1 ml 95% alcohol (in ethanol)알코올: 혼화성(lit.) |
| 인화점 | less than 70 °F (NFPA, 2010)57 °F |
| 끓는 점 | 112.00 to 113.00 °C. @ 760.00 mm Hg112-113 °C112-113 °C (lit.) |
| 녹는점 | -88.2 °C-88°C |
| 증기 밀도 | 4.01 (vs air) |
| 증기압 | 40 mm Hg ( 33.8 °C) |
| 굴절률 | n20/D 1.387(lit.) |
| FEMA | 2428 | ETHYL ISOBUTYRATE |
| 저장 조건 | Flammables area |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 달콤하고 천상의 과일향이 나는 알코올 중독자 퓨젤 러미 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 후각 역치 | 0.000022ppm |
| 용해도 | 물에 섞이거나 혼합하기 어렵지 않습니다. 알코올에 용해됩니다. |
| Merck | 14,3814 |
| JECFA Number | 186 |
| BRN | 773846 |
| 헨리 상수 | 1.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 안정성 | 휘발성 물질 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 |
| InChIKey | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C)C |
| LogP(분배 계수) | 1.8 at 22.9℃ |
| NIST | Propanoic acid, 2-methyl-, ethyl ester(97-62-1) |
| EPA | Ethyl isobutyrate (97-62-1) |
화학적 성질
Ethyl isobutyrate has a fruity aromatic odor.
안전 및 규제
| GHS 분류 | DangerH225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1699 reports by companies from 10 notifications to the ECHA C&L Inventory.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Propanoic acid, 2-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 29-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20388Ethyl isobutyrate: 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 - Propanoic acid, 2-methyl-, ethyl ester: Human health tier I assessment |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 건강 유해성 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| 유해성 요약 | A moderate skin irritantIntraperitoneal LD50 (mouse) = 800 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| 운송 번호 및 가이드(DOT) | 2385 129 |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | An ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| DOT Hazard Classification | Ethyl isobutyrateUN2385Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Highly flammable. Insoluble in water. |
| 소화 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| 누출 비상 조치 | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| 응급 처치 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:General First Aid: |
| 노출 관리 및 개인 보호 | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| 비화재 누출 대응 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Immediate precautionary measure |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Emergency Response Planning Guidelines | CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NQ4675000 |
| 운송 번호(UN) | UN 2385 |
| 관세 코드 | 29156000 |
| 위험 문구(R) | 11-36/37/38 |
| 위험 표시 | F,Xi |
| 안전 문구(S) | 16-26-36-36/37/39 |
| 포장분류 | II |
| 위험 등급 | 3Flam. Liq. 2 |
| 기존화학 물질 | KE-13946 |
| 저장 분류 | 3 - Flammable liquids |
용도
출처
Reported found in apple juice, banana, chocolate, cognac, Concord grape, honey, apricot, orange, pineapple, rum, strawberry, strawberry oil, watermelon, whiskey, champagne wine, grape wine, beer, port, passion fruit wine, sherry wine, orange juice, papaya, mango, kiwi fruit, quince, spineless monkey orange (Strychnos madagasc.), spearmint oil and Parmesan cheese.
용도
Ethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of dry, fruity odor. it should be stored in tin, glass, or resin-lined containers. it is used to give fruity effects to flavors for applications in candy, baked goods, and beverages at 10–100 ppm.
일반 설명
Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.
제조 및 합성 방법
제조 방법
By esterification of ethanol with isobutyric acid under azeotropic conditions.