기본 정보
- CAS
645-13-6- 표준 SMILES
CC(=O)c1ccc(C(C)C)cc1- InChIKey
PDLCCNYKIIUWHA-UHFFFAOYSA-N- 분자식
- C11H14O
- 평균 분자량
- 162.23 g/mol
- 단동위원소 질량
- 162.10446507
이름 및 식별자
- 우선 이름
- 4-Isopropylacetophenone
- IUPAC
- 1-(4-propan-2-ylphenyl)ethanone
- 영어명
- 4'-Isopropylacetophenone
- 분자식
- C11H14O
- 분자량
- 162.23
이름 및 동의어
4'-Isopropylacetophenone645-13-64-ISOPROPYLACETOPHENONECuminonep-IsopropylacetophenoneEthanone, 1-[4-(1-methylethyl)phenyl]-Acetophenone, 4'-isopropyl-Methyl p-isopropylphenyl ketoneAcetylcumene, p-1-[4-(propan-2-yl)phenyl]ethan-1-oneFEMA No. 2927742ZKZ2A6D
이름 더 보기
Isopropyl acetophenone1-(4-Isopropylphenyl)ethanoneFEMA 29274'-Isopropylacetophe1-(4-Isopropylphenyl)LABOTEST-BB LT0026143942-Isopropylacetophenone
p-AcetylcumeneIsopropylacetylbenzene, p-1-(4-(1-Methylethyl)phenyl)ethan-1-one1-(4-(1-Methylethyl)phenyl)ethanoneDTXSID00523301-[4-(1-Methylethyl)phenyl]ethan-1-oneEthanone, 1-(4-(1-methylethyl)phenyl)-p-Isopropylacetylbenzene
데이터베이스 식별자
- CAS
645-13-6- PubChem CID
- 12578
- DTXSID
DTXSID0052330- UNII
- 742ZKZ2A6D
- EC Number
- 211-433-1
- Nikkaji
- J30.873K
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 152
실험 및 물리화학적 성질
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (p-Isopropylacetophenone) -> IFRA transparency List
LogP
2.98
2.98
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.967-0.975
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
252.00 to 254.00 °C. @ 760.00 mm Hg
252 °C
Refractive Index1.520-1.527
Physical Descriptioncolourless liquid with a powerful spicy, woody, herbaceous odour
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (90 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Ethanone, 1-[4-(1-methylethyl)phenyl]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25484
Ethanone, 1-4-(1-methylethyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-[4-(1-methylethyl)phenyl]-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- WGK 3 highly water endangering
- tsca
- TSCA listed
- ridadr
- 1224
- HS 번호
- 29143900
- risk_code
- 10-36/37/38-52-43-22
- hazard_code
- Xi,F,Xn
- safety_code
- 24/25-36-26-36/37
- 포장분류
- III
- 위험 참고 사항
- Flammable/Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-[4-(1-methylethyl)phenyl]-: ACTIVE
응용 분야
개요p-Isopropylacetophenone has an odor reminiscent of orris and basil. It has a warm, spicy flavor. May be synthesized by condensing cymene with acetyl chloride in the presence of AlCl3; also from benzol, acetyl chloride, and isopropyl chloride via Friedel Crafts.
출처Reported found in oil of lavandin, starfruit and dried bonito
용도4'-Isopropylacetophenone is used as perfuming agents. It is also used as flavoring and fragrance agent. Indenes are yielded from the derivatives if this compound in one step synthesis using a heterogeneous catalyst.
제조 방법
By condensing cymene with acetyl chloride in the presence of AlCl3; also from benzol, acetyl chloride and isopropyl chloride via Friedel–Craft
상·하류 제품 정보
상류 원료
관련 반응
5건
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