Anisylacetone
4-(4-METHOXYPHENYL)BUTAN-2-ONE · ANISYLACETONE · Raspberry ketone methyl ether · p-Methoxybenzylacetone · FEMA 2672 · 4-(P-METHOXYPHENYL)-2-BUTANONE · PARA ANISYL ACETONE · 2-Butanone, 4-(4-methoxyphenyl)-
식별자 및 물리적 특성
| CAS No. | 104-20-1 |
|---|---|
| 분자식 | C11H14O2 |
| 평균 분자량 | 178.23 g/mol |
| 단동위원소 질량 | 178.09937969 g/mol |
| SMILES | COc1ccc(CCC(C)=O)cc1 |
| InChIKey | PCBSXBYCASFXTM-UHFFFAOYSA-N |
| PubChem CID | 61007 |
| ChEMBL | CHEMBL3184371 |
| ChEBI | CHEBI:169538 |
| EC No. | 203-184-2 |
| DTXSID | DTXSID5047166 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 157 |
| SpringerMaterials Properties | Viscosity |
| 향료 | Fragrance Ingredient (4-(p-Methoxyphenyl)-2-butanone) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.041-1.0501.046 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | very slightlyinsoluble in water, soluble in organic solvents, oilsmiscible at room temperature (in ethanol)클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 끓는 점 | 152.00 to 153.00 °C. @ 15.00 mm Hg277 °C150-152 °C (10 mm Hg)152-153 °C/15 mmHg (lit.) |
| 녹는점 | 9 - 10 °C8 °C (lit.) |
| 굴절률 | 1.515-1.525n20/D 1.519(lit.) |
| Physical Description | Liquidcolourless oily liquid with a sweet, fruity-floral odour |
| 증기압 | 9-2000Pa at 20-115℃ |
| FEMA | 2672 | 4-(P-METHOXYPHENYL)-2-BUTANONE |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 기름 |
| 색상 | 달콤한 꽃향기를 지닌 무색 유성 액체 |
| 냄새 | 100.00%에서. 달콤한 말린 라즈베리 로즈 체리 과일향 캐시 앱솔루트 |
| 향취 유형 | 말린 씨앗 |
| 생물학적 소스 | synthetic |
| 용해도 | 물과 섞이지 않습니다. |
| JECFA Number | 818 |
| BRN | 1869592 |
| 화장품 원료 기능 | 향수향료향기 |
| InChI | 1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 |
| InChIKey | PCBSXBYCASFXTM-UHFFFAOYSA-N |
| SMILES | COc1ccc(CCC(C)=O)cc1 |
| LogP(분배 계수) | 2 at 23.1℃ |
| NIST | 2-Butanone, 4-(4-methoxyphenyl)-(104-20-1) |
| EPA | 2-Butanone, 4-(4-methoxyphenyl)- (104-20-1) |
화학적 성질
4-(4-Methoxyphenyl)-2-butanone is a clear colourless to pale yellow liquid. B.P. 277℃. Solidifies in the cold, melts again at 10℃. Very slightly soluble in water, soluble in alcohol and oils, poorly soluble in Propylene glycol. Intensely sweet, floral and slightly fruity, Cherry-preserve-like odor of good tenacity. It has considerable resemblance to Heliotropine in its overall performance in a composition. Pleasant, sweet-fruity, Cherry-Raspberry-type flavor at concentrations below 40 ppm. Tends to appear "perfumey" at levels higher than 100 ppm.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 99.7% (1567 of 1572) of all reports.Not ClassifiedAggregated GHS information provided per 1572 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 2-Butanone, 4-(4-methoxyphenyl)-Regulation (EC) No 1831/2003 (amended)Status: Active Update: 23-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/167462-Butanone, 4-(4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | EL9085500 |
| 독성 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Russell, 1973) |
| 관세 코드 | 29145090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23-24/25 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
4-(p-Methoxyphenyl)-2-butanone has an intensely sweet, floral, fruity odor and a cherry-raspberry flavor at low concentrations. May be prepared by condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst.
출처
Contained (approximately 53% level) in the odorous principle obtained by extraction and hydrolysis from aloe wood (Aquilaria algallocha Roxb.) and in anise.
용도
4-(4-Methoxyphenyl)-2-butanone is used as pharmaceutical intermediate.
제조 및 합성 방법
제조 방법
By condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst. It can also be prepared from Methyl vinyl ketone by catalytic condensation with Phenol, followed by Methylation.