히드로신남알데히드
히드로신남알데하이드 · 히드로신남알데히드 · 3-PHENYLPROPANAL · HYDROCINNAMALDEHYDE · Benzenepropanal · 3-PHENYLPROPIONALDEHYDE · Dihydrocinnamaldehyde · FEMA 2887
식별자 및 물리적 특성
| CAS No. | 104-53-0 |
|---|---|
| 분자식 | C9H10O |
| 평균 분자량 | 134.17 g/mol |
| 단동위원소 질량 | 134.07316494 g/mol |
| SMILES | O=CCCc1ccccc1 |
| InChIKey | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| PubChem CID | 7707 |
| ChEMBL | CHEMBL440161 |
| ChEBI | CHEBI:39940 |
| EC No. | 203-211-8 |
| DTXSID | DTXSID0047610 |
| 현지명 | 히드로신남알데히드 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 92 |
| 밀도 | 1.008-1.0181.019 g/mL at 25 °C (lit.) |
| 용해도 | insoluble in watersoluble in oilsmiscible (in ethanol)0.74mg/L |
| 끓는 점 | 97.00 to 98.00 °C. @ 12.00 mm Hg222 °C97-98 °C/12 mmHg (lit.) |
| 녹는점 | 47 °C-42 °C |
| 굴절률 | 1.518-1.528n20/D 1.523(lit.) |
| Physical Description | Colorless or light yellow liquid[Acros Organics MSDS]SolidColourless to slightly yellow liquid, strong pungent floral odour of hyacinth |
| Kovats Retention Index | 11231128113211331122113911461109116211631180117811601793174517831761180917231762.1 |
| Collision Cross Section | 120.37 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 증기압 | 15 hPa (98 °C) |
| FEMA | 2887 | 3-PHENYLPROPIONALDEHYDE |
| 인화점 | 203 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~연황색 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 신선한 피질 녹색 잎 단풍 발삼 Storax |
| 향취 유형 | 녹색 |
| 생물학적 소스 | synthetic |
| 용해도 | 클로로포름, 디클로로메탄, 에틸 아세테이트, 알코올 및 에테르와 혼합 가능. 물과 섞이지 않습니다. |
| JECFA Number | 645 |
| BRN | 1071910 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| InChIKey | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| SMILES | [H]C(=O)CCc1ccccc1 |
| LogP(분배 계수) | 2.04 |
| NIST | 3-Phenylpropanal(104-53-0) |
| EPA | Benzenepropanal (104-53-0) |
화학적 성질
Phenylpropyl aldehyde occurs in Sri Lanka cinnamon bark oil, among others. The aldehyde is a colorless liquid with a strong, floral, slightly balsamic, heavy hyacinth-like odor. It tends to undergo self-condensation. Dihydrocinnamaldehyde can be obtained with scarcely any byproducts by selective hydrogenation of cinnamaldehyde. It is used in perfumery for hyacinth and lilac compositions.
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1717 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: BenzenepropanalChemical: Propanal, phenyl-Regulation (EC) No 1831/2003 (amended)3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Propanal, phenyl-: Environment tier I assessmentIMAP assessments - Benzenepropanal: Environment tier I assessment |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] An irritant[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MW4890000 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 관세 코드 | 29122900 |
| 위험 문구(R) | 36/38-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 기존화학 물질 | KE-02587 |
| F 고인화성물질 | 10-23 |
| 자연 발화 온도 | 245 °C DIN 51794 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in the essential oil of Ceylon cinnamon and in strawberry. Also reported found in tomato, cinnamon, cassia leaf, Gruyere de Comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry.
용도
3-Phenylpropanal (cas# 104-53-0) is a compound useful in organic synthesis.
일반 설명
Hydrocinnamaldehyde is C=C double bond hydrogenated cinnamaldehyde. It has been synthesized by the selective hydrogenation of C=C double bond of cinnamaldehyde by various methods. Hydrocinnamaldehyde and nitromethane undergoes Henry reaction to form nitroaldols. The C1 and C3 position labelled with 13C of hydrocinnamaldehyde was subjected to mass spectrometry and the fragmentation pattern was elucidated.
제조 및 합성 방법
생산 방법
Henylpropyl aldehyde is most commonly prepared by the partial hydrogenation of cinnamaldehyde. The 3-phenylpropanal that is formed during the hydroformylation of styrene can be separated from the isomeric 2-phenylpropanal as the bisulfite adduct. The Rosenmund reduction of dihydrocinnamoyl chloride in the presence of Pd/BaSO4 gives good yields of the aldehyde. The reaction of 2-propen-1-ol and phenylmercury chloride with CuCl2 and LiPdCl4 catalysts in methanol, and the reaction of phenyl bromide and allyl alcohol in the presence of PdCl2 and NaHCO3 in nonpolar solvents also lead to the formation of 3-phenylpropanal.
제조 방법
From phenyl propionitrile; also from cinnamic aldehyde diethylacetal.