Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Phenethyl phenylacetate
PHENYL ETHYL PHENYL ACETATE · phenethyl · FEMA 2866 · Phenethyl 2-phenylacetate · Phenyl Ethyl Phenyl · Benzylcarbinyl a-toluate · AI3-00817 · AI3 00817 AI300817
식별자 및 물리적 특성
| CAS No. | 102-20-5 |
|---|---|
| 분자식 | C16H16O2 |
| 평균 분자량 | 240.3 g/mol |
| 단동위원소 질량 | 240.11502975 g/mol |
| SMILES | O=C(Cc1ccccc1)OCCc1ccccc1 |
| InChIKey | ZOZIRNMDEZKZHM-UHFFFAOYSA-N |
| PubChem CID | 7601 |
| ChEMBL | CHEMBL3183441 |
| ChEBI | CHEBI:173735 |
| EC No. | 203-013-1 |
| DTXSID | DTXSID0044494 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 237 |
| 향료 | Fragrance Ingredient (Phenethyl phenylacetate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.079-1.0821.082 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble in watersoluble in oils1 mL in 4 mL 90% ethanol (in ethanol)1g/L in organic solvents at 20 ℃ |
| 끓는 점 | 324.00 to 325.00 °C. @ 760.00 mm Hg325 °C325 °C(lit.) |
| 녹는점 | 28 °C28 °C(lit.) |
| 굴절률 | 1.545-1.551n20/D 1.55(lit.) |
| Physical Description | LiquidSolidColourless to slighty yellow liquid or crystalline massrose-hyacinth type odour |
| 증기압 | 0.025-8Pa at 20-25℃ |
| FEMA | 2866 | PHENETHYL PHENYLACETATE |
| 인화점 | >230 °F |
| 물리적 상태 | powder to lump to clear liquid |
| pKa(산도 계수) | 0[at 20 ℃] |
| 색상 | 무색~미황색의 액체 |
| 냄새 | 장미빛, 히아신스 향 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 15.56-22mg/L at 20-22℃ |
| JECFA Number | 999 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 |
| InChIKey | ZOZIRNMDEZKZHM-UHFFFAOYSA-N |
| SMILES | O(CCc2ccccc2)C(=O)Cc1ccccc1 |
| LogP(분배 계수) | 3.8-3.827 at 25-35℃ |
| NIST | Benzeneacetic acid, 2-phenylethyl ester(102-20-5) |
| EPA | Benzeneacetic acid, 2-phenylethyl ester (102-20-5) |
화학적 성질
Phenethyl phenylacetate has a heavy, sweet, floral and balsamic odor, somewhat rosy and a sweet, honey-like flavor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.1% (21 of 1880) of reports.H411 (96.8%): 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 1880 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Benzeneacetic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzeneacetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 2-phenylethyl 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: 12-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12827Phenylethyl phenylacetate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzeneacetic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (96.8%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AJ3255000 |
| 독성 | LD50 orl-rat: 15 g/kg FCTXAV 2,327,64 |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-28365 |
| 위험 등급 | Aquatic Chronic 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Has apparently not been reported to occur in nature.
용도
Phenethyl Phenylacetate is a flavoring agent that is a colorless or pale yellow liquid, with an odor resembling roses and hyacinth, which becomes solid at
제조 및 합성 방법
제조 방법
By esterification of phenylacetic acid with phenethyl alcohol in the presence of H2SO4; also by direct esterification in the presence of gaseous HCl.