부르지오날
부르지오날 · 3-(4-tert-부틸페닐)프로피온 · 4-터트-부틸다이하이드로신남알데하이드 · p-tert-butyldihydrocinnamaldehyde · Benzenepropanal, 4-(1,1-dimethylethyl)- · 3-(4-TERT-BUTYLPHENYL)PROPANAL · 4-(1,1-dimethylethyl)benzenepropanal · 3-(4-tert-Butylphenyl)propionaldehyd
식별자 및 물리적 특성
| CAS No. | 18127-01-0 |
|---|---|
| 분자식 | C13H18O |
| 평균 분자량 | 190.28 g/mol |
| 단동위원소 질량 | 190.1357652 g/mol |
| SMILES | CC(C)(C)c1ccc(CCC=O)cc1 |
| InChIKey | FZJUFJKVIYFBSY-UHFFFAOYSA-N |
| PubChem CID | 64832 |
| ChEMBL | CHEMBL3183621 |
| EC No. | 242-016-2 |
| DTXSID | DTXSID6044808 |
| 현지명 | 부르지오날 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 170 |
| 향료 | Fragrance Ingredient (p-tert-Butyldihydrocinnamaldehyde) -> IFRA transparency List |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Liquid |
| Collision Cross Section | 93.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6044808] |
| 끓는 점 | 265.8°C (rough estimate) |
| 밀도 | 0.959 |
| 증기압 | 0.2Pa at 20℃ |
| 굴절률 | 1.5100 |
| 저장 조건 | Refrigerator, Under Inert Atmosphere |
| 용해도 | 클로로포름, DMSO, 에틸아세테이트에 용해됨 |
| 물리적 상태 | 무색 오일. |
| 색상 | 무색 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 신선한 물 꽃 시클라멘 달콤한 |
| 향취 유형 | 꽃향기 |
| 용해도 | 132mg/L at 20℃ |
| 헨리 상수 | 1.1×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022) |
| 안정성 | 공기에 민감한 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3 |
| InChIKey | FZJUFJKVIYFBSY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(CCC=O)cc1 |
| LogP(분배 계수) | 3.2 |
| EPA | Benzenepropanal, 4-(1,1-dimethylethyl)- (18127-01-0) |
화학적 성질
BOURGEONAL is a colorless to pale yellow liquid with a powerful green, aquatic, aldehydic, lily of the valley odor. It is recommended for use in toiletries and alcoholic fragrances, but also for use in soaps and detergents. 3-[4-(1,1-Dimethylethyl)phenyl]propanal can be prepared from 4-tert-butylbenzaldehyde by aldol reaction with acetaldehyde and subsequent selective hydrogenation of the double bond of the resulting 4-tert-butylcinnamaldehyde or by reaction of tert-butylbenzene with acrolein diacetate in the presence of a Lewis catalyst and saponification of the resulting 3-[4-(1,1-dimethylethyl)phenyl]-1 (cipher)-propen-1-yl acetate.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.2% (3 of 1613) of reports.DangerH301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1613 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzenepropanal, 4-(1,1-dimethylethyl)-Benzenepropanal, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, 4-(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12753Benzenepropanal, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Phenyl propanaldehydes |
| Hazard Classes and Categories | Acute Tox. 3 (19.2%)Flammable liquids - Category 4Reproductive toxicity - Category 1B |
| 수질 위해 등급(WGK) | WGK 2 |
| TSCA 등재 상태 | TSCA listed |
| 독성 | rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 287, 1988. |
| 위험 문구(R) | 22-43-51/53-62 |
| 위험 표시 | Xi,N,Xn |
| 안전 문구(S) | 36/37-61 |
| 위험 등급 | IRRITANTAcute Tox. 3 OralAquatic Chronic 2Repr. 2Skin Sens. 1 |
| 기존화학 물질 | 2010-3-4855 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
A potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemi cal communication between sperm and egg and may be used to manipulate or block fertilization.