4-tert-부틸사이클로헥사논
4-tert-부틸사이클로헥사논 · 98-53-3 · 4-t-Butylcyclohexanone · 4-tert-Butyl · 4CO · c64 · TBHK · c 64
식별자 및 물리적 특성
| CAS No. | 98-53-3 |
|---|---|
| 분자식 | C10H18O |
| 평균 분자량 | 154.25 g/mol |
| 단동위원소 질량 | 154.1357652 g/mol |
| SMILES | CC(C)(C)C1CCC(=O)CC1 |
| InChIKey | YKFKEYKJGVSEIX-UHFFFAOYSA-N |
| PubChem CID | 7392 |
| ChEMBL | CHEMBL3188541 |
| ChEBI | CHEBI:188365 |
| EC No. | 202-678-5 |
| DTXSID | DTXSID7044394 |
| 현지명 | 4-tert-부틸사이클로헥사논 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 143 |
| 향료 | Fragrance substance (4-tert-Butylcyclohexanone) -> IFRA amendment 51Fragrance Ingredient (p-tert-Butylcyclohexanone) -> IFRA transparency List |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| 녹는점 | 47-50 °C (lit.) |
| 끓는 점 | 113-116 °C/20 mmHg (lit.) |
| 밀도 | 0.893 |
| 증기압 | 7.91-14.2Pa at 20-25℃ |
| 굴절률 | 1.4570 (estimate) |
| 인화점 | 205 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 흰색에서 거의 흰색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 우디 민트 파출리 머스크 가죽 |
| 향취 유형 | 우디 |
| 용해도 | 알코올, 에탄올(0.5g/10mL)에 용해됩니다. 물에 불용성. |
| BRN | 507309 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3 |
| InChIKey | YKFKEYKJGVSEIX-UHFFFAOYSA-N |
| SMILES | CC(C)(C)C1CCC(=O)CC1 |
| LogP(분배 계수) | 2.91 |
| NIST | Cyclohexanone, 4-(1,1-dimethylethyl)-(98-53-3) |
| EPA | Cyclohexanone, 4-(1,1-dimethylethyl)- (98-53-3) |
화학적 성질
WHITE TO ALMOST WHITE CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 11.8% (212 of 1796) of reports.WarningH302 (85.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1796 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Cyclohexanone, 4-(1,1-dimethylethyl)-Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13934Cyclohexanone, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (85.9%) |
| Protective Action Criteria (PAC) | 15 [mg/m3]170 [mg/m3]990 [mg/m3] |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GW1140000 |
| 독성 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported to be 5 g/kg |
| 관세 코드 | 29142990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-04258 |
| 위험 등급 | Acute Tox. 4 OralAquatic Chronic 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
Has apparently not been reported to occur in nature.
용도
4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic. This material, commercially available for almost two decades, has only temporarily gained some importance as a powerful, “lifting” soap perfume ingredient, or as an in-expensive additive to Patchouli notes for soap and detergent fragrances, etc. It has more power and much less tenacity than Cedarwood and Patchouli, which is only an advantage in certain types of household products, where tenacity is not always very desirable. The title ketone can also give powerful “lift” to certain types of floral fragrance and to most of the herbaceous ones, Lavender, Lavandin, Rosemary, etc.
제조 및 합성 방법
제조 방법
By hydrogenation of p-ferr-butylphenol. Care must be taken that no free p-tert-butylphenol remains, because it is a sensitizer and depigmenting agent(Opdyke, 1974).