基本情報
- 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
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-methylpropaneDTXSID6027181EINECS 208-706-2FI94T26KGB
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
NSC 24848BRN 1852218NSC-24848ISOBUTYLBENZENE [MI]DTXCID707181CHEBI:432614-05-00-01042 (Beilstein Handbook Reference)1Phenylisobutane
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
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
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)
- 14 · >14 (Schwarzenbach et al., 1993)
- 色
- Colorless to Almost colorless
- 爆発限界(explosive limit)
- 0.8 · 0.8-6%(V)
- 水溶解度
- 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
- CAS データベース
- 538 · 538-93-2(CAS DataBase Reference)
- NISTの化学物質情報
- Benzene, (2-methylpropyl)-(538-93-2)
- EPAの化学物質情報
- Isobutylbenzene (538-93-2)
化学的性質
化学的特性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.
安全と法規制
GHS分類
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.
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)
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
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 1,032 ppm/4hr
法規制情報
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)
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.)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA3550000
- ridadr
- UN 3295 3/PG 3
- hs_code
- 29029000
- risk_code
- 10-36/37/38-50/53
- 化審法
- (3)-22
- 消防法
- 危-4-2-III
- hazard_code
- Xi,N
- safety_code
- 26-36-61-60
- hazard_class
- 3
- packing_group
- III
- 自然発火温度
- 802 °F
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Flam. Liq. 3
- ストレージクラス
- 3 - Flammable liquids
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；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
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.
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: Isobutylbenzene is an alkylbenzene that is benzene carrying an isobutyl substituent.
関連反応
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