Benzenebutanol
4-phenylbutan-1-ol · 4-PHENYL-1-BUTANOL · benzenebutanol · 4-PHENYL BUTANOL · 4-Hexyl-1-butanol · 4-PHENYLBUTANOL-1 · 4-PHENYL-N-BUTANOL · 1-Phenyl-4-butanol
식별자 및 물리적 특성
| CAS No. | 3360-41-6 |
|---|---|
| 분자식 | C10H14O |
| 평균 분자량 | 150.22 g/mol |
| 단동위원소 질량 | 150.10446507 g/mol |
| SMILES | OCCCCc1ccccc1 |
| InChIKey | LDZLXQFDGRCELX-UHFFFAOYSA-N |
| PubChem CID | 76889 |
| ChEMBL | CHEMBL5590376 |
| EC No. | 222-128-8 |
| DTXSID | DTXSID3062994 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 84.9 |
| SpringerMaterials Properties | Optical coefficient |
| 끓는 점 | 140-142 °C14 mm Hg(lit.) |
| 밀도 | 0.984 g/mL at 20 °C(lit.) |
| 굴절률 | n20/D 1.521(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름에 용해됨 |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 15.13±0.10(Predicted) |
| 색상 | 무색의 |
| 냄새 | 100.00%에서. 장미 |
| 향취 유형 | 꽃향기 |
| BRN | 2042122 |
| 헨리 상수 | 6.7×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999) |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2 |
| InChIKey | LDZLXQFDGRCELX-UHFFFAOYSA-N |
| SMILES | OCCCCc1ccccc1 |
| LogP(분배 계수) | 2.350 |
| NIST | Benzenebutanol(3360-41-6) |
| EPA | Benzenebutanol (3360-41-6) |
화학적 성질
colourless liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: BenzenebutanolStatus: Active Update: 03-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26363Benzenebutanol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Aquatic Chronic 3 (33.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | 222-128-8 |
| 관세 코드 | 29062900 |
| 위험 문구(R) | 34 |
| 위험 표시 | Xi,C |
| 안전 문구(S) | 23-24/25-45-36/37/39-27-26 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
4-Phenyl-1-butanol is used as a reagent in the synthesis of substituted pyrrolidine-2-carboxylic acids which are used in the treatment of AT2 receptor function associated diseases.
일반 설명
4-Phenyl-1-butanol is oxidized by ceric ammonium nitrate in acetonitrile to afford 2-phenyltetrahydrofuran. It undergoes cyclization in presence of phosphoric acid at high temperature to yield tetralin.
제조 및 합성 방법
생산 방법
4-Phenylbutanol can be produced 1) from Phenylacetaldehyde and Acetaldehyde by condensation, followed by hydrogenation and reduction of the unsaturated aldehyde. 2) from Phenylethyl magnesiumbromide plus Ethylene oxide in a Grignard type reaction.