Phenethyl hexanoate
Hexanoic acid, 2-phenylethyl ester · PHENETHYL HEXANOATE · 2-PHENYLETHYL CAPROATE · 2-Phenethyl hexanoate · PHENYLETHYL CAPROATE · FEMA 3221 · PHENETHYL CAPROATE · PHENYL ETHYL HEXANOATE
식별자 및 물리적 특성
| CAS No. | 6290-37-5 |
|---|---|
| 분자식 | C14H20O2 |
| 평균 분자량 | 220.31 g/mol |
| 단동위원소 질량 | 220.14632988 g/mol |
| SMILES | CCCCCC(=O)OCCc1ccccc1 |
| InChIKey | BUYNWUMUDHPPDS-UHFFFAOYSA-N |
| PubChem CID | 61384 |
| ChEMBL | CHEMBL3185758 |
| EC No. | 228-538-3 |
| DTXSID | DTXSID5047584 |
화학 및 물리적 성질
| XLogP | 4.2 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 183 |
| 향료 | Fragrance Ingredient (Phenethyl hexanoate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.969-0.9800.971 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble in watersoluble in oilsMiscible at room temperature (in ethanol) |
| 끓는 점 | 263 °C144-146 °C(Press: 2 Torr) |
| 굴절률 | 1.480-1.488n20/D 1.486(lit.) |
| Physical Description | Colourless oily liquidfruity-green, rosy, fresh pineapple-like, banana-like odour |
| FEMA | 3221 | PHENETHYL HEXANOATE |
| 인화점 | >230 °F |
| 저장 조건 | Store at room temperature |
| 냄새 | 100.00%에서. 달콤한 꿀 꽃무늬 왁스 같은 우디 땀에 젖은 녹색 바나나 파인애플 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| JECFA Number | 995 |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 |
| InChIKey | BUYNWUMUDHPPDS-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)OCCc1ccccc1 |
| LogP(분배 계수) | 4.42 |
| EPA | 2-Phenylethyl hexanoate (6290-37-5) |
화학적 성질
Phenethyl hexanoate has a fresh, fruity green, rosy, fresh, banana-like odor reminiscent of pineapple and a pleasant taste
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 100% (91 of 91) of all reports.Not ClassifiedAggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Hexanoic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Hexanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Hexanoic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in Burley tobacco, yellow passion fruit, blue cheese, beer, cognac, malt whiskey, cider, sherry, white wine, red wine, botrytised wine, rum, apple brandy, grape brandy, lamb’s lettuce and sea buckthorn.
용도
Phenethyl hexanoate is used in flavor compositions as a modifier in Banana, Pineapple, Strawberry, Peach, and other imitation flavors. The concentration is usually about 2 to 8 ppm in the finished product, but the title ester is not included in the American G. R.A.S. list and it can therefore not be used in food flavors in the U.S.A.