이소길초산이소아밀
이소길초산이소아밀 · 이소아밀이소발레레이트 · 이소펜틸이소발레레이트 · ISOAMYL ISOVALERATE · AMYL VALERATE · ISOPENTYL ISOVALERATE · FEMA 2085 · Appleoil
식별자 및 물리적 특성
| CAS No. | 659-70-1 |
|---|---|
| 분자식 | C10H20O2 |
| 평균 분자량 | 172.26 g/mol |
| 단동위원소 질량 | 172.14632988 g/mol |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| InChIKey | XINCECQTMHSORG-UHFFFAOYSA-N |
| PubChem CID | 12613 |
| ChEMBL | CHEMBL3189076 |
| ChEBI | CHEBI:31727 |
| EC No. | 211-536-1 |
| DTXSID | DTXSID8044757 |
| 현지명 | 이소길초산이소아밀 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 128 |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Isoamyl isovalerate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.851 - 0.8570.854 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water1ml in 6ml 70% ethanol (in ethanol)0.016g/L |
| 끓는 점 | 190.00 to 191.00 °C. @ 760.00 mm Hg192 °C192-193 °C (lit.) |
| 굴절률 | 1.411 - 1.414n20/D 1.412(lit.) |
| Physical Description | LiquidColourless liquid with a fruity apple-like odour |
| 녹는점 | -58.15°C |
| 증기압 | 0.8 hPa (20 °C) |
| FEMA | 2085 | ISOAMYL ISOVALERATE |
| 인화점 | 152 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 100.00%에서. 달콤한 과일 녹색 잘 익은 사과 jammy 열대의 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 48.1mg/L at 20℃ |
| Merck | 14,5121 |
| JECFA Number | 50 |
| 헨리 상수 | 4.0×10-3 mol/(m3Pa) at 25℃, Yaws (1999) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
| InChIKey | XINCECQTMHSORG-UHFFFAOYSA-N |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| LogP(분배 계수) | 3.8 at 35℃ |
| NIST | Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1) |
| EPA | 3-Methylbutyl isovalerate (659-70-1) |
화학적 성질
Isoamyl isovalerate has a fruity, sweet, apple, apricot, mango-characteristic fruity odor and sweet-apple-like flavor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.7% (12 of 1739) of reports.H411 (97.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1739 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-methyl-, 3-methylbutyl esterRegulation (EC) No 1831/2003 (amended)REACH registered substance: 3-methylbutyl isovalerate (EC: 211-536-1)Butanoic acid, 3-methyl-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, 3-methyl-, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (97.1%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NY1508000 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 관세 코드 | 2915 60 90 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39 |
| 기존화학 물질 | KE-23563 |
| 위험 등급 | Aquatic Chronic 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
Isoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.
출처
Reported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.
용도
As apple essence for flavoring liqueurs and candy.
일반 설명
Isoamyl isovalerate is an apple flavor volatile compound mainly found in apple and banana. It is used as a flavoring agent in chewing gums, candies and baked goods.
제조 및 합성 방법
생산 방법
3-Methylbutyl 3-methylbutanoate can be produced by:1) direct esterification of iso-Amyl alcohol with iso-Valerie acid under azeotropic conditions. 2) controlled oxidation of iso-Amyl alcohol with Potassium bichromate-Sulfuric acid mixture.
제조 방법
By passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen