イソブチルベンゼン
Isobutylbenzene
基本情報
- CAS
28729-54-6- 標準SMILES
CC(C)Cc1ccccc1- InChIKey
KXUHSQYYJYAXGZ-UHFFFAOYSA-N- 分子式
- C10H14
- 平均分子量
- 134.22 g/mol
- 単同位体質量
- 134.10955045
概要
Isobutylbenzene is an alkylbenzene that is benzene carrying an isobutyl substituent.
名称と識別子
- 優先名称
- Isobutylbenzene
- IUPAC
- 2-methylpropylbenzene
- 現地名
- イソブチルベンゼン
- 英語名
- Isobutylbenzene
- 分子式
- C10H14
- 分子量
- 134.22
名称と別名
ISOBUTYLBENZENE538-93-2(2-Methylpropyl)benzene2-Methyl-1-phenylpropaneBenzene, (2-methylpropyl)-2-methylpropylbenzene1-Phenyl-2-methylpropaneBenzene, isobutyl-2-Phenyl-2-methylpropaneDTXSID60271811PhenylisobutaneEINECS 208-706-2
名称をさらに表示
イソブチルベンゼン(2-メチルプロピル)ベンゼン2-メチルプロピルベンゼン2-メチル-1-フェニルプロパン2-ベンジルプロパン1-フェニル-2-メチルプロパンイソ-ブチルベンゼン1-フェニルイソブタンCANADIAN ATLANTIC RBCA VPH SURROGATE STANDARD (1000 ΜG/ML IN METHANOL)ISO-ブチルベンゼンBenzene,(2-methylpropyl)-i-Butylbenzene2-Benzylpropaneisobutyl-benzen1-PHENYLISOBUTANE1-ISOBUTYLBENZENEISOBUYTEL BENZENElsobutyl benzene
FI94T26KGBNSC 24848BRN 1852218NSC-248484-05-00-01042 (Beilstein Handbook Reference)ISOBUTYLBENZENE [MI]DTXCID707181CHEBI:43261
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 78
実験および物理化学的性質
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]
物理化学的性質
- 融点
- -51 °C · -51 °C (lit.)
- 沸点
- 170 °C/736 · 170 °C/736 mmHg (lit.)
- 比重(密度)
- 0.853 g/mL · 0.853 g/mL at 25 °C (lit.)
- 蒸気圧
- 4.2 mm · 4.2 mm Hg ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.486(lit.)
- 闪点
- 131 °F · 131 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 水に不溶、エタノール、エーテル、ベンゼン、アセトンに可溶。
- 酸解離定数(Pka)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
危険有害性情報
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%)
化学と産業
用途と製造
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
応用分野
使用Isobutylbenzene 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.
一般的な説明Isobutylbenzene is synthesized by the isopropylation at the side chain over Na, K and Cs exchanged zeolites.
調製方法
製造方法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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上流原料
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