Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Phenethyl butyrate
2-PHENYLETHYL BUTANOATE · PHENYLETHYL BUTYRATE · Phenethyl butanoate · 2-Phenethyl butyrate · benzylcarbinyl butyrate · FEMA 2861 · BETA-PHENYLETHYL BUTYRATE · Phenethylbutyrat
식별자 및 물리적 특성
| CAS No. | 103-52-6 |
|---|---|
| 분자식 | C12H16O2 |
| 평균 분자량 | 192.25 g/mol |
| 단동위원소 질량 | 192.11502975 g/mol |
| SMILES | CCCC(=O)OCCc1ccccc1 |
| InChIKey | WFNDDSQUKATKNX-UHFFFAOYSA-N |
| PubChem CID | 7658 |
| ChEMBL | CHEMBL3187974 |
| ChEBI | CHEBI:87413 |
| EC No. | 203-119-8 |
| DTXSID | DTXSID6047604 |
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 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 160 |
| 향료 | Fragrance Ingredient (Phenethyl butyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.991-0.9940.994 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | very slightlyInsoluble in watersoluble in oilsMiscible at room temperature (in ethanol) |
| 끓는 점 | 238.00 °C. @ 760.00 mm Hg238 °C260 °C (lit.) |
| 굴절률 | 1.487-1.493n20/D 1.49(lit.) |
| Physical Description | Colourless liquidwarm, floral and fruity odour |
| 증기압 | 11.45Pa at 25℃ |
| FEMA | 2861 | PHENETHYL BUTYRATE |
| 인화점 | >230 °F |
| 비중 | 0.994 |
| 냄새 | 100.00%에서. 곰팡내 나는 달콤한 꽃 효모 딸기 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 1.159g/L at 30℃ |
| JECFA Number | 991 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
| InChIKey | WFNDDSQUKATKNX-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OCCc1ccccc1 |
| LogP(분배 계수) | 2.49 at 25℃ |
| NIST | 2-Phenylethyl butyrate(103-52-6) |
| EPA | Butanoic acid, 2-phenylethyl ester (103-52-6) |
화학적 성질
Phenethyl butyrate has a rose-like fragrance and a sweet taste, suggestive of honey. It is not as stable as the isobutyrate. This compound is also reported as having a strawberry, grape, sweet, floral aroma.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 100% (1538 of 1538) of all reports.Not ClassifiedAggregated GHS information provided per 1538 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: Phenethyl butyrate (EC: 203-119-8)Butanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Butanoic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ET5956200 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in passion fruit, grapes, strawberry, peppermint oil, mint, beer, cognac, rum, sherry, white wine, yellow passion fruit juice, apple brandy, mountain papaya, lamb’s lettuce, Scotch spearmint oil, Camembert cheese, blue cheese, cider, wine and mango.
제조 및 합성 방법
제조 방법
By esterification of phenylethyl alcohol with n-butyric acid.