기본 정보
- 표준 SMILES
CC(C)Cc1ccccc1- InChIKey
KXUHSQYYJYAXGZ-UHFFFAOYSA-N- 분자식
- C10H14
- 평균 분자량
- 134.22 g/mol
- 단동위원소 질량
- 134.10955045
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-methylpropaneDTXSID6027181EINECS 208-706-2FI94T26KGB
이름 더 보기
아이소-뷰틸벤젠이소부틸벤젠Benzene,(2-methylpropyl)-i-Butylbenzene2-Benzylpropaneisobutyl-benzen1-PHENYLISOBUTANE1-ISOBUTYLBENZENEISOBUYTEL BENZENElsobutyl benzene
NSC 24848BRN 1852218NSC-24848ISOBUTYLBENZENE [MI]DTXCID707181CHEBI:432614-05-00-01042 (Beilstein Handbook Reference)1Phenylisobutane
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
Vapor Pressure1.93 [mmHg]
Physical Description
Liquid
Liquid; [Merck Index] Colorless liquid with a sweet odor; [Chevron Phillips MSDS]
Kovats Retention Index
1001；997；989.5；997.2；991.3；992.7；994.39；994.48；994；988.86；992.41；994.66；992；995.7；992；990；990；1002；1003；1002
1014.9；1009；998；1004.03；1007.86；1010.66；1008.2；985.5；988.3；989；985.2；985.5；988.3；991；986.7；986.7；982.35；989.8；1008；1010
1250；1270.6；1217；1220；1241.3；1235.9；1215.9；1251；1259；1268；1276；1229.4；1241；1266.7；1216；1216；1204；1228
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.
- 산도 계수 (pKa)
- 14 · >14 (Schwarzenbach et al., 1993)
- 색상
- 무색 내지 거의 무색
- 폭발한계
- 0.8 · 0.8-6%(V)
- 수용성
- 0.01 g/L · 0.01g/L
- Merck
- 14 · 14,5134
- BRN
- 1852218 · 1852218
- Henry's Law Constant
- (x 10-2 atmm3/mol): 1.09 at 25 °C (Hine and Mookerjee, 1975)
- Dielectric constant
- 2.3 · 2.3(Ambient)
- InChI
- 1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
- InChIKey
- KXUHSQYYJYAXGZ-UHFFFAOYSA-N
- SMILES
- CC(C)Cc1ccccc1
- LogP
- 4.8 at · 4.8 at 23℃ and pH6
- NIST
- Benzene, (2-methylpropyl)-(538-93-2)
- EPA
- Isobutylbenzene (538-93-2)
화학적 성질
Isobutyl Benzene is an organic, aromatic, neutral and colourless liquid that has a specific gravity of around 0.852. Less dense than water and insoluble in water, soluble in ethanol, ether, benzene and acetone. Vapors heavier than air.
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (36.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (36.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (35.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (57.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (57.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
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.；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 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)
Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25013
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%)；Skin Irrit. 2 (36.2%)；Eye Irrit. 2 (36.2%)；STOT SE 3 (35.7%)；Aquatic Acute 1 (57.8%)；Aquatic Chronic 1 (57.8%)
Flammable liquids - Category 3；Skin corrosion/irritation - Category 2
Flammable agents - 2nd degree
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 1,032 ppm/4hr
규제 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)
Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25013
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.)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA3550000
- ridadr
- UN 3295 3/PG 3
- HS 번호
- 29029000
- risk_code
- 10-36/37/38-50/53
- hazard_code
- Xi,N
- safety_code
- 26-36-61-60
- 포장분류
- III
- 위험 등급
- 3
- 자연 발화 온도
- 802 °F
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
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；2022: 8,500,000 - <25,000,000 lb；2021: 8,500,000 - <25,000,000 lb；2020: 8,500,000 - <25,000,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing；Pharmaceutical and Medicine 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.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: Isobutylbenzene is an alkylbenzene that is benzene carrying an isobutyl substituent.
관련 반응
66건
연결된 노트
불러오는 중…