Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Phenylethyl isovalerate
PHENETHYL ISOVALERATE · Butanoic acid, 3-methyl-, 2-phenylethyl ester · PHENYLETHYL ISOVALERATE · FEMA 2871 · Phenethylisovalerat · Phenethyl isopentanoate · Phenethyl3-methylbutyrate · PHENYLETHYL ISOPENTANOATE
식별자 및 물리적 특성
| CAS No. | 140-26-1 |
|---|---|
| 분자식 | C13H18O2 |
| 평균 분자량 | 206.28 g/mol |
| 단동위원소 질량 | 206.13067981 g/mol |
| SMILES | CC(C)CC(=O)OCCc1ccccc1 |
| InChIKey | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| PubChem CID | 8792 |
| EC No. | 205-406-3 |
| DTXSID | DTXSID2059693 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 181 |
| SpringerMaterials Properties | Surface tension |
| 향료 | Fragrance Ingredient (Phenethyl isovalerate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.973-0.9760.974 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble in watersoluble in oils1 mL in 3 ml 80% ethanol (in ethanol) |
| 끓는 점 | 263.00 to 264.00 °C. @ 760.00 mm Hg263 °C268 °C(lit.) |
| 굴절률 | 1.482-1.487n20/D 1.485(lit.) |
| Physical Description | Colourless to slighty yellow liquidfruity or rose-like odour |
| 증기압 | 0.943Pa at 25℃ |
| FEMA | 2871 | PHENETHYL ISOVALERATE |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 물에 불용성 |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색~미황색의 액체 |
| 냄새 | 과일향, 장밋빛 향 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| JECFA Number | 994 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| InChIKey | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)OCCc1ccccc1 |
| LogP(분배 계수) | 3.972 |
| EPA | Butanoic acid, 3-methyl-, 2-phenylethyl ester (140-26-1) |
화학적 성질
FEMA 2871 has been identified as a volatile aroma component of peppermint oils. The fruitiness of its odor is even more pronounced than that of the isobutyrate. It is used in small quantities for the same purposes as phenylethyl isobutyrate.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 74.1% (326 of 440) of all reports.H411 (25.9%): 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 440 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-methyl-, 2-phenylethyl esterRegulation (EC) No 1831/2003 (amended)REACH registered substance: Phenethyl isovalerate (EC: 205-406-3)Butanoic acid, 3-methyl-, 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, 3-methyl-, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (25.9%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NY1511500 |
| 독성 | LD50 orl-rat: 6220 mg/kg VPITAR 33(5),48,74 |
| 관세 코드 | 29156000 |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-28370 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in peppermint oil, spearmint oil, Scotch spearmint oil, beer, grape brandy, cognac, cider and lamb’s lettuce.
제조 및 합성 방법
제조 방법
By esterification of phenethyl alcohol with isovaleric acid.