이소부틸벤젠
Isobutylbenzene
기본 정보
- CAS
28729-54-6- 표준 SMILES
CC(C)Cc1ccccc1- InChIKey
KXUHSQYYJYAXGZ-UHFFFAOYSA-N- 분자식
- C10H14
- 평균 분자량
- 134.22 g/mol
- 단동위원소 질량
- 134.10955045
개요
Isobutylbenzene is an alkylbenzene that is benzene carrying an isobutyl substituent.
이름 및 식별자
- 우선 이름
- Isobutylbenzene
- IUPAC
- 2-methylpropylbenzene
- 현지명
- 이소부틸벤젠
- 영어명
- Isobutylbenzene
- 분자식
- C10H14
- 분자량
- 134.22
이름 및 동의어
ISOBUTYLBENZENE538-93-2(2-Methylpropyl)benzene2-Methyl-1-phenylpropaneBenzene, (2-methylpropyl)-2-methylpropylbenzene1-Phenyl-2-methylpropaneBenzene, isobutyl-2-Phenyl-2-methylpropaneDTXSID60271811PhenylisobutaneEINECS 208-706-2
이름 더 보기
아이소-뷰틸벤젠이소부틸벤젠Benzene,(2-methylpropyl)-i-Butylbenzene2-Benzylpropaneisobutyl-benzen1-PHENYLISOBUTANE1-ISOBUTYLBENZENEISOBUYTEL BENZENElsobutyl benzene
FI94T26KGBNSC 24848BRN 1852218NSC-248484-05-00-01042 (Beilstein Handbook Reference)ISOBUTYLBENZENE [MI]DTXCID707181CHEBI:43261
데이터베이스 식별자
- CAS
28729-54-6、538-93-2- PubChem CID
- 10870
- DTXSID
DTXSID6027181- ChEMBL
CHEMBL195882- ChEBI
CHEBI:43261- UNII
- FI94T26KGB
- EC Number
- 208-706-2
- Nikkaji
- J43.442F
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 78
실험 및 물리화학적 성질
Chemical ClassesFlammable agents - 2nd degree
SolventsSolvents -> Aromatic Solvents
SpringerMaterials PropertiesBoiling point
LogP4.68
Vapor Pressure1.93 [mmHg]
Physical Description
Liquid
Liquid; [Merck Index] Colorless liquid with a sweet odor; [Chevron Phillips MSDS]
물리화학적 성질
- 녹는점
- -51 °C · -51 °C (lit.)
- 끓는 점
- 170 °C/736 · 170 °C/736 mmHg (lit.)
- 밀도
- 0.853 g/mL · 0.853 g/mL at 25 °C (lit.)
- 증기압
- 4.2 mm · 4.2 mm Hg ( 37.7 °C)
- 굴절률
- 20 · n20/D 1.486(lit.)
- 인화점
- 131 °F · 131 °F
- 저장 조건
- Flammables area
- 용해도
- 물에 불용성이며 에탄올, 에테르, 벤젠 및 아세톤에 용해됩니다.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 185 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
유해성 정보
Regulatory Information
Chemical: Benzene, (2-methylpropyl)-
Benzene, (2-methylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, (2-methylpropyl)- 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: Isobutylbenzene (EC: 208-706-2)
Benzene, (2-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazards SummaryNot a skin or eye irritant in rabbits; Not sensitizing in guinea pig maximization test; [IUCLID] May cause irritation; An aspiration hazard by ingestion (may cause lung injury); Toxic by inhalation; [Chevron Phillips MSDS]
DOT Hazard Classification
Isobutylbenzene
Marine pollutant
Hazard Classes and Categories
Flam. Liq. 3 (100%)
화학 및 산업
용도 및 제조
UsesUsed in chemical synthesis, as a fuel, and in pharmaceuticals; [IUCLID] Used as a solvent, odorant, and fuel; [Chevron Phillips MSDS]
U.S. Production2023: 8,500,000 - <25,000,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzene, (2-methylpropyl)-: ACTIVE
응용 분야
용도Isobutylbenzene is used as an intermediate for perfumery and analgesic anti-inflammatory (Ibuprofen). It is also used as an internal standard in the study of increased pigmentation and floral scent levels in Pap1-transgenic petunia.
일반 설명Isobutylbenzene is synthesized by the isopropylation at the side chain over Na, K and Cs exchanged zeolites.
제조 방법
Isobutylbenzene synthesis: Isobutyrophenone, underwent a Wolff–Kishner reduction using hydrazine hydrate and strong base conditions to synthesize isobutyl benzene. The solvent for this reaction was replaced with the more sustainable solvent glycerol. The glycerol for this reaction was obtained from the synthesis of biodiesel. The reaction was allowed to heat at reflux (149–155 °C) for a period of three hours. An average 51 % yield of isobutyl benzene was obtained from the solar synthesis, compared to a 55 % yield from an in-lab, electrical heating analysis.
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