벤질 3-페닐프로펜산
벤질3-페닐프로펜산 · 벤질신나메이트 · CINNAMEIN · 2-Propenoic acid, 3-phenyl-, phenylmethyl ester · FEMA 2142 · guisuanbianzhi · Benzyl ciamate · Benzyl cinmate
식별자 및 물리적 특성
| CAS No. | 103-41-3 |
|---|---|
| 분자식 | C16H14O2 |
| 평균 분자량 | 238.28 g/mol |
| 단동위원소 질량 | 238.09937969 g/mol |
| SMILES | O=C(C=Cc1ccccc1)OCc1ccccc1 |
| InChIKey | NGHOLYJTSCBCGC-UHFFFAOYSA-N |
| PubChem CID | 7652 |
| ChEMBL | CHEMBL2361576 |
| DTXSID | DTXSID3041663 |
| 현지명 | 벤질 3-페닐프로펜산 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 271 |
| 녹는점 | 34-37 °C (lit.) |
| 끓는 점 | 195-200 °C/5 mmHg (lit.) |
| 밀도 | 1.11 |
| 증기압 | <0.1 hPa (20 °C) |
| FEMA | 2142 | BENZYL CINNAMATE |
| 굴절률 | 1.4025-1.4045 |
| 인화점 | >230 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 알코올에 용해됨(lit.) |
| 물리적 상태 | 녹은 후의 결정질 덩어리 또는 액체 |
| 색상 | 무색~황색으로 투명함 |
| 냄새 | 향기로운 냄새 |
| 향취 유형 | 발사믹 |
| 생물학적 소스 | synthetic |
| 용해도 | 실질적으로 불용성 |
| Merck | 14,1130 |
| JECFA Number | 670 |
| BRN | 2051339 |
| 헨리 상수 | 3.0×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ |
| InChIKey | NGHOLYJTSCBCGC-VAWYXSNFSA-N |
| SMILES | O=C(OCC1=CC=CC=C1)/C=C/C2=CC=CC=C2 |
| LogP(분배 계수) | 4.18 at 23.7℃ |
| NIST | Benzyl cinnamate(103-41-3) |
| EPA | Benzyl cinnamate (103-41-3) |
화학적 성질
Benzyl Cinnamate occurs in balsams and balsam oils. It forms white, sweet-balsamic-smelling crystals (mp 35-36°C). Benzyl cinnamate is used as a fixative in perfumes and as a component of heavy, oriental perfumes.
안전 및 규제
| 규제 정보 | Chemical: 2-Propenoic acid, 3-phenyl-, phenylmethyl esterHazard Traits - Fragrance AllergenAuthoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance AllergensReport - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)Benzyl cinnamate: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| 기타 안전 정보 | IMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GD8400000 |
| 운송 번호(UN) | 3077 |
| 독성 | LD50 orally in rats: 5530 mg/kg (Jenner) |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 22-24/25 |
| 기존화학 물질 | KE-02821 |
| 위험 등급 | Aquatic Acute 1Aquatic Chronic 2Skin Sens. 1B |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 103-41-3(Hazardous Substances Data) |
용도
출처
Reported found in Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam.
용도
Benzyl cinnamate has been employed as internal standard during the determination of compounds commonly added to personal care products such as UV filters and antimicrobial agents in environmental samples.
일반 설명
Benzyl cinnamate is widely used as a fragrance ingredient.
제조 및 합성 방법
생산 방법
Benzyl cinnamate is produced by the direct esterification of benzyl alcohol with cinnamic acid.
제조 방법
By heating benzyl chloride and excess sodium cinnamate in water to 100 to 115°C; by heating sodium cinnamate with an excess of benzyl chloride in the presence of diethylamine.