Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
이소길초산에틸
아이소발레르산에틸 · 에틸아이소발레레이트 · 이소길초산에틸 · 아이소발레르산 에틸 · 에틸이소발레레이트 · ETHYL 3-METHYLBUTANOATE · Ethyl 3-methylbutyrate · 3-Methylbutanoic acid ethyl ester
식별자 및 물리적 특성
| CAS No. | 108-64-5 |
|---|---|
| 분자식 | C7H14O2 |
| 평균 분자량 | 130.18 g/mol |
| 단동위원소 질량 | 130.09937969 g/mol |
| SMILES | CCOC(=O)CC(C)C |
| InChIKey | PPXUHEORWJQRHJ-UHFFFAOYSA-N |
| PubChem CID | 7945 |
| ChEMBL | CHEMBL3183097 |
| ChEBI | CHEBI:31571 |
| EC No. | 203-602-3 |
| DTXSID | DTXSID3047057 |
| 현지명 | 이소길초산에틸 |
화학 및 물리적 성질
| XLogP | 1.7 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 86.9 |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.862-0.8660.864 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 2 mg/mL at 20 °Csoluble in propylene glycol, 1 ml in 350 ml watermiscible with alcohol, most fixed oils(in ethanol)2.00g/L |
| 끓는 점 | 131.00 to 133.00 °C. @ 760.00 mm Hg135 °C131-133 °C (lit.) |
| 녹는점 | -99.3 °C-99 °C (lit.) |
| 굴절률 | 1.395-1.399n20/D 1.396(lit.) |
| Physical Description | Ethyl isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.colourless liquid/strong, fruity, vinous, apple-like odour on dilution |
| 증기압 | 7.5 mm Hg ( 20 °C) |
| FEMA | 2463 | ETHYL ISOVALERATE |
| 인화점 | 80 °F |
| 저장 조건 | Flammables area |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 투명 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 과일 같은 달콤한 사과 파인애플 투티 프루티 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 후각 역치 | 0.000013ppm |
| 용해도 | 1.76g/L at 20℃ |
| Merck | 14,3816 |
| JECFA Number | 196 |
| BRN | 1744677 |
| 헨리 상수 | 1.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 4.7(18℃) |
| 안정성 | 휘발성 물질 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
| InChIKey | PPXUHEORWJQRHJ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(C)C |
| LogP(분배 계수) | 2.47 at 23.8℃ |
| NIST | Butanoic acid, 3-methyl-, ethyl ester(108-64-5) |
| EPA | Ethyl isovalerate (108-64-5) |
화학적 성질
Ethyl Isovalerate is a colorless liquid with a fruity odor reminiscent of blueberries. It occurs in fruits, vegetables, and alcoholic beverages. It is used in fruit aroma compositions.
안전 및 규제
| GHS 분류 | WarningH226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1810 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methyl-, 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: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21772Ethyl isopentanoate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 건강 유해성 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | ETHYL ISOVALERATE is 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. |
| Air and Water Reactions | Highly flammable. Slightly soluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (99.9%) |
| 소화 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 응급 처치 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 비화재 누출 대응 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NY1504000 |
| 운송 번호(UN) | UN 3272 3/PG 3 |
| 독성 | rabbit,LD50,oral,7031mg/kg (7031mg/kg),Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. |
| 관세 코드 | 29156000 |
| 위험 문구(R) | 10 |
| 안전 문구(S) | 16 |
| 포장분류 | III |
| 위험 등급 | 3Flam. Liq. 3 |
| 기존화학 물질 | KE-23554 |
| F 고인화성물질 | 13 |
| 저장 분류 | 3 - Flammable liquids |
용도
출처
Reported found in pineapple, orange juice and peel oil, bilberry, blueberry, strawberry, Swiss cheese, other cheeses, beer, cognac, rum, cider, whiskey, sherry, grape wines, cocoa, passion fruit, mango and mussels.
용도
In alcohol solution for flavoring confectionery and beverages.
일반 설명
A colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. Flash point 77°F. May mildly irritate skin and eyes.
제조 및 합성 방법
생산 방법
Ethyl isovalerate is produced by combining isovaleric acid and ethanol in the presence of concentrated sulfuric acid or hydrochloric acid ester followed by distillation .
제조 방법
By esterification of isovaleric acid with ethyl alcohol in the presence of concentrated H2SO4.