기본 정보
- 표준 SMILES
CC(=O)c1ccc(CC(C)C)cc1- InChIKey
KEAGRYYGYWZVPC-UHFFFAOYSA-N- 분자식
- C12H16O
- 평균 분자량
- 176.25 g/mol
- 단동위원소 질량
- 176.12011513
이름 및 식별자
- 우선 이름
- 4'-Isobutylacetophenone
- IUPAC
- 1-[4-(2-methylpropyl)phenyl]ethanone
- 현지명
- 이소부틸아세토페논
- 영어명
- 4'-(2-Methylpropyl)acetophenone
- 분자식
- C12H16O
- 분자량
- 176.25
이름 및 동의어
4'-Isobutylacetophenone38861-78-84-Isobutylacetophenonep-IsobutylacetophenoneEthanone, 1-[4-(2-methylpropyl)phenyl]-AML715RD20Ethanone, 1-(4-(2-methylpropyl)phenyl)-NSC-173015DTXSID6068147RefChem:506156DTXCID9039571254-159-8
이름 더 보기
4-아이소뷰틸아세토페논이소부틸아세토페논IBUPROFEN IMPURITY E4-Isobutylacetaphenone4’-Isobutylacetophenone4-IBAPNsc173015
1-(4-Isobutylphenyl)ethanonep-iso-Butylacetophenone1-[4-(2-methylpropyl)phenyl]ethanoneIbuprofen EP Impurity E1-[4-(2-methylpropyl)phenyl]ethan-1-one1-(4-Isobutylphenyl)ethan-1-oneAcetophenone, 4-isobutyl-MFCD00027393
데이터베이스 식별자
- CAS
38861-78-8- PubChem CID
- 93214
- DTXSID
DTXSID6068147- UNII
- AML715RD20
- EC Number
- 254-159-8
- Nikkaji
- J71.683I
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 164
실험 및 물리화학적 성질
Kovats Retention Index1411
물리화학적 성질
- 끓는 점
- 134 · 134-135°C 16mm
- 밀도
- 0 · 0,952 g/cm3
- 증기압
- 0.75 Pa · 0.75Pa at 20℃
- 굴절률
- 1.518 · 1.5180
- 인화점
- 54 °C · 54°C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- soluble in Dichloromethane; Diethyl Ether; Ethyl Acetate; THF
- 물리적 상태
- liquid
- 색상
- 무색~황색
- 수용성
- 클로로포름 및 메탄올과 혼합 가능. 물과 약간 섞임.
- BRN
- 1935275 · 1935275
- 주요 응용
- 의약품(소분자)
- InChI
- InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
- InChIKey
- KEAGRYYGYWZVPC-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(CC(C)C)C=C1)C
- LogP
- 3.4 at · 3.4 at 23℃
- NIST
- 4 · 4'-(2-Methylpropyl)acetophenone(38861-78-8)
- EPA
- 1 · Ethanone, 1-[4-(2-methylpropyl)phenyl]- (38861-78-8)
화학적 성질
Clear Colourless Oil
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (27.8%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (72.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (98.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H411 (99.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 151 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationStatus: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25415
Hazard Classes and CategoriesFlam. Liq. 3 (27.8%)；Skin Irrit. 2 (72.2%)；Skin Sens. 1 (98.7%)；Aquatic Chronic 2 (99.3%)
규제 정보
Regulatory InformationStatus: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25415
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1224
- HS 번호
- 29143990
- risk_code
- 10-40-52/53-43
- hazard_code
- Xn,N,Xi
- safety_code
- 16-36-22-61-36/37
- 포장분류
- III
- 위험 등급
- 3.2
- Hazard Classifications
- Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationEthanone, 1-[4-(2-methylpropyl)phenyl]-: ACTIVE
응용 분야
용도A degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.
일반 설명4'-(2-Methylpropyl)acetophenone, also known as Ibuprofen EP Impurity E, is an impurity of ibuprofen. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID). It works by blocking your body's production of certain natural substances that cause inflammation.
제조 방법
Synthesis of 4-isobutylacetophenone: toluene and propylene are reacted with the participation of metal potassium, sodium carbonate and graphite, Alkylation on methyl to generate isobutylbenzene, Then with acetyl chloride in the participation of anhydrous aluminum trichloride to obtain the product.
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