4-페닐부트-3-엔-2-온
4-페닐부트-3-엔-2-온 · 4-PHENYL-3-BUTEN-2-ONE · (E)-4-Phenylbut-3-en-2-one · BENZYLIDENEACETONE · benzylidene · 4-Phenylbut-3-en-2-one · 3-Buten-2-one, 4-phenyl- · Benzalaceton
식별자 및 물리적 특성
| CAS No. | 122-57-6 |
|---|---|
| 분자식 | C10H10O |
| 평균 분자량 | 146.19 g/mol |
| 단동위원소 질량 | 146.07316494 g/mol |
| SMILES | CC(=O)C=Cc1ccccc1 |
| InChIKey | BWHOZHOGCMHOBV-UHFFFAOYSA-N |
| PubChem CID | 15909 |
| ChEMBL | CHEMBL3187978 |
| EC No. | 204-555-1 |
| DTXSID | DTXSID4025662 |
| 현지명 | 4-페닐부트-3-엔-2-온 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 152 |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance substance (Benzylidene acetone) -> IFRA amendment 40 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in watersoluble in organic solvents, oilsvery soluble (in ethanol)알코올, 클로로포름, 디에틸 에테르에 용해됩니다. |
| 끓는 점 | 260 °C260-262 °C(lit.) |
| Physical Description | colourless to slightly yellow crystalline solid with a sweet, pungent, creamy, floral odour |
| 녹는점 | 39-42 °C(lit.) |
| 밀도 | 1.038 |
| 증기압 | 0.01 mm Hg ( 25 °C) |
| 굴절률 | 1.5836 |
| FEMA | 2881 | 4-PHENYL-3-BUTEN-2-ONE |
| 인화점 | 150 °F |
| 저장 조건 | Store at <= 20°C. |
| 물리적 상태 | 저융점 고체 |
| 색상 | 연한 노란색에서 노란색까지 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 달콤한 향신료 계피 발삼 대황 크리미 플로럴 |
| 향취 유형 | 매운 |
| 생물학적 소스 | synthetic |
| 용해도 | 1.398g/L(25℃) |
| Merck | 14,1137 |
| JECFA Number | 820 |
| BRN | 742046 |
| 안정성 | 감광성 |
| InChI | 1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ |
| InChIKey | BWHOZHOGCMHOBV-BQYQJAHWSA-N |
| SMILES | [H]\C(=C(\[H])c1ccccc1)C(C)=O |
| LogP(분배 계수) | 2.04 |
| NIST | 3-Buten-2-one, 4-phenyl-(122-57-6) |
| EPA | Benzylideneacetone (122-57-6) |
화학적 성질
Yellow Solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.6% (50 of 1901) of reports.WarningH315 (84.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1901 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 3-Buten-2-one, 4-phenyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 17-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5367Benzylideneacetone: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (84.2%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | EN0330050 |
| 독성 | LD50 orally in Rabbit: 2031 mg/kg |
| 관세 코드 | 29143900 |
| 위험 문구(R) | 36/37/38-43-42/43 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 7-26-36/37/39-45-37/39-24-36/37-22 |
| 기존화학 물질 | KE-28317 |
| F 고인화성물질 | 8 |
| 위험 등급 | Skin Irrit. 2Skin Sens. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
Occasionally Benzalacetone is used in perfumery for Sweet Pea (used to be a “must” in this type of fragrance), in Appleblossom, etc., often in combination with Neroli and Hyacinth bases. Also used in flavors, particularly in Chocolate, Cocoa, Cherry, Fruit, Nut, Vanilla, etc. - but usually at very low concentration. Concentration in finished product will rarely exceed 0.2 to 0.5 ppm.
용도
brightener in acid zinc electroplating,also used as an organic synthesis intermediate in flavor and fragrance, pharmaceutical industries
일반 설명
trans- 4-Phenyl-3-buten-2-one is substrate for glutathione transferase. It reacts with methyl- and benzylguanidine to yield aromatic N2-substituted 2-pyrimidinamines.
제조 및 합성 방법
제조 방법
By condensing benzaldehyde and acetone in the presence of an alkaline condensing agent.