Benzenepropanoic acid
하이드록시신나믹애씨드 · 3-페닐프로피온산 · HYDROCINNAMIC ACID · 3-PHENYLPROPANOIC ACID · HYDROXYCINNAMIC ACID · BENZENEPROPANOIC ACID · Phenylpropanoic acid · Benzenepropionic acid
식별자 및 물리적 특성
| CAS No. | 501-52-0 |
|---|---|
| 분자식 | C9H10O2 |
| 평균 분자량 | 150.17 g/mol |
| 단동위원소 질량 | 150.06807956 g/mol |
| SMILES | O=C(O)CCc1ccccc1 |
| InChIKey | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
| PubChem CID | 107 |
| ChEMBL | CHEMBL851 |
| ChEBI | CHEBI:28631 |
| EC No. | 207-924-5 |
| DTXSID | DTXSID2047064 |
| 현지명 | 하이드록시신나믹애씨드 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 126 |
| 물질 분류 | Other Classes -> Organic Acids |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Angular frequency |
| 향료 | Fragrance Ingredient (3-Phenylpropionic acid) -> IFRA transparency List |
| LogP(분배 계수) | 1.841.91 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | 5.9 mg/mLslightly soluble in watersoluble in oilsmoderately soluble (in ethanol)에탄올: 용해성50mg/mL, 투명, 무색 내지 희미한 노란색 |
| 끓는 점 | 280.00 °C. @ 760.00 mm Hg280 °C280 °C (lit.) |
| 녹는점 | 45 - 48 °C45-48 °C (lit.) |
| Physical Description | White solid[Merck Index] Off-white or white crystalline powder[Alfa Aesar MSDS]White crystalline solid, faint, sweet, somewhat balsamic and coumarin-like odour |
| Dissociation Constants | 4.66 (at 18 °C) |
| 밀도 | 1.071 g/mL at 25 °C (lit.) |
| 증기압 | 0.356Pa at 25℃ |
| FEMA | 2889 | 3-PHENYLPROPIONIC ACID |
| 굴절률 | 1.5408 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 4.66(at 25℃) |
| 비중 | 1.071 |
| 색상 | 투명한 노란색에서 황록색까지 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 달콤한 지방 로즈 머스크 계피 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 용해됨 |
| Merck | 14,4784 |
| JECFA Number | 646 |
| BRN | 907515 |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| InChI | 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) |
| InChIKey | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
| SMILES | OC(=O)CCc1ccccc1 |
| LogP(분배 계수) | 1.153 at 25℃ |
| NIST | 3-Phenylpropanoic acid(501-52-0) |
| EPA | Hydrocinnamic acid (501-52-0) |
화학적 성질
3-Phenylpropionic acid has a faint, sweet odor, somewhat balsamic and coumarin-like with a mildly sweet-sour, vanilla-like taste.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 95.6% (238 of 249) of all reports.Not ClassifiedAggregated GHS information provided per 249 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Benzenepropanoic acidCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 21-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/332123-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Intraperitoneal LD50 (mouse) = 1,202 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] See Cinnamic aldehyde. |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DA8600000 |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25-37/39-26 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
Reported found in raspberry, guava fruit, Vitis vinifera L., papaya, strawberry fruit, cinnamon, cassia leaf, cheddar cheese, cocoa, beer, cognac, white wine, red wine, special wine, rose apple, mushroom, cloudberry, Boletus edulis, fresh mango, licorice and labdanum.
용도
Used in the compositions for the treatment of blood disorders using α-methylhydrocinnamic acid.Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.
일반 설명
Hydrocinnamic acid forms complexes with uranium(VI) and has been investigated in aqueous solution by attenuated total reflection fourier transform infrared spectroscopy. Hydrocinnamic acids are the major rhizospheric compounds with known growth regulatory activity.
제조 및 합성 방법
제조 방법
By reduction of cinnamic acid using sodium amalgam.