Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
벤질 디메틸 카르비닐 부티레이트
벤질디메틸카르비닐부티레이트 · DIMETHYL BENZYL CARBINYL BUTYRATE · DMBCB · DMBC Butyrate · FEMA 2394 · α,α-Dimethylphenethyl butyrate · 1,1-Dimethyl-2-phenylethyl butyrate · DBCB
식별자 및 물리적 특성
| CAS No. | 10094-34-5 |
|---|---|
| 분자식 | C14H20O2 |
| 평균 분자량 | 220.31 g/mol |
| 단동위원소 질량 | 220.14632988 g/mol |
| SMILES | CCCC(=O)OC(C)(C)Cc1ccccc1 |
| InChIKey | SHSGYHAHMQLYRB-UHFFFAOYSA-N |
| PubChem CID | 24915 |
| ChEMBL | CHEMBL3187337 |
| ChEBI | CHEBI:185847 |
| EC No. | 233-221-8 |
| DTXSID | DTXSID5038830 |
| 현지명 | 벤질 디메틸 카르비닐 부티레이트 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 215 |
| 향료 | Fragrance Ingredient (alpha,alpha-Dimethylphenethyl butyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.960-0.9710.969 g/mL at 25 °C(lit.) |
| 용해도 | Soluble in mineral oil and most fixed oilsinsoluble in water and propylene glycolSoluble (in ethanol) |
| 끓는 점 | 253.00 to 255.00 °C. @ 760.00 mm Hg237-255 °C237-255 °C(lit.) |
| 굴절률 | 1.484-1.489n20/D 1.4839(lit.) |
| Physical Description | CBILiquidColourless liquidMild, herbaceous, fruity aroma |
| 증기압 | 0.164Pa at 20℃ |
| FEMA | 2394 | ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE |
| 인화점 | >230 °F |
| 비중 | 0.96 |
| 색상 | 무색 액체 |
| 냄새 | 자두향 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 16.11mg/L at 20℃ |
| JECFA Number | 1656 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 |
| InChIKey | SHSGYHAHMQLYRB-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OC(C)(C)Cc1ccccc1 |
| LogP(분배 계수) | 4.7 at 25℃ |
| NIST | Butanoic acid, 1,1-dimethyl-2-phenylethyl ester(10094-34-5) |
| EPA | Butanoic acid, 1,1-dimethyl-2-phenylethyl ester (10094-34-5) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.8% (37 of 2051) of reports.H411 (87.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2051 reports by companies from 13 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 1,1-dimethyl-2-phenylethyl esterButanoic acid, 1,1-dimethyl-2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 1,1-dimethyl-2-phenylethyl ester 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)REACH registered substance: α,α-dimethylphenethyl butyrate (EC: 233-221-8)1,1-dimethyl-2-phenylethyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Aquatic Chronic 2 (87.4%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ET0130000 |
| 운송 번호(UN) | UN3082 9/PG 3 |
| 독성 | LD50 orl-rat: >5 g/kg FCTXAV 18,667,80 |
| 위험 문구(R) | 38-43-51/53 |
| 위험 표시 | Xi,N |
| 안전 문구(S) | 36/37-61 |
| 기존화학 물질 | KE-03846 |
| 위험 등급 | Aquatic Chronic 3Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Benzyldimethylcarbinyl butyrate is used in perfume compositions of the Oriental-Rose, Chypre, Peony and other types, often as a modifier for other D. M.B.C. esters.