4'-イソプロピルアセトフェノン
4-Isopropylacetophenone
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基本情報
- CAS
645-13-6- 標準SMILES
CC(=O)c1ccc(C(C)C)cc1- InChIKey
PDLCCNYKIIUWHA-UHFFFAOYSA-N- 分子式
- C11H14O
- 平均分子量
- 162.23 g/mol
- 単同位体質量
- 162.10446507
名称と識別子
- 優先名称
- 4-Isopropylacetophenone
- IUPAC
- 1-(4-propan-2-ylphenyl)ethanone
- 現地名
- 4'-イソプロピルアセトフェノン
- 英語名
- 4'-Isopropylacetophenone
- 分子式
- C11H14O
- 分子量
- 162.23
名称と別名
4'-Isopropylacetophenone645-13-64-ISOPROPYLACETOPHENONECuminonep-IsopropylacetophenoneEthanone, 1-[4-(1-methylethyl)phenyl]-Acetophenone, 4'-isopropyl-Methyl p-isopropylphenyl ketoneAcetylcumene, p-1-[4-(propan-2-yl)phenyl]ethan-1-oneFEMA No. 2927742ZKZ2A6D
名称をさらに表示
4'-イソプロピルアセトフェノン4’-イソプロピルアセトフェノンIsopropyl acetophenone1-(4-Isopropylphenyl)ethanoneFEMA 29274'-Isopropylacetophe1-(4-Isopropylphenyl)LABOTEST-BB LT0026143942-Isopropylacetophenone
p-AcetylcumeneIsopropylacetylbenzene, p-1-(4-(1-Methylethyl)phenyl)ethan-1-one1-(4-(1-Methylethyl)phenyl)ethanoneDTXSID00523301-[4-(1-Methylethyl)phenyl]ethan-1-oneEthanone, 1-(4-(1-methylethyl)phenyl)-p-Isopropylacetylbenzene
データベース識別子
- CAS
645-13-6- PubChem CID
- 12578
- DTXSID
DTXSID0052330- UNII
- 742ZKZ2A6D
- EC Number
- 211-433-1
- Nikkaji
- J30.873K
物性
構造計算による物性補完中
- XLogP
- 3
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 152
実験および物理化学的性質
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (p-Isopropylacetophenone) -> IFRA transparency List
LogP
2.98
2.98
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.967-0.975
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
252.00 to 254.00 °C. @ 760.00 mm Hg
252 °C
Refractive Index1.520-1.527
Physical Descriptioncolourless liquid with a powerful spicy, woody, herbaceous odour
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
This chemical does not meet GHS hazard criteria for 98.9% (90 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Ethanone, 1-[4-(1-methylethyl)phenyl]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25484
Ethanone, 1-4-(1-methylethyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-[4-(1-methylethyl)phenyl]-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- WGK 3 highly water endangering
- tsca
- TSCA listed
- ridadr
- 1224
- hs_code
- 29143900
- risk_code
- 10-36/37/38-52-43-22
- 消防法
- 危-4-3-III
- hazard_code
- Xi,F,Xn
- hazard_note
- Flammable/Irritant
- safety_code
- 24/25-36-26-36/37
- packing_group
- III
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-[4-(1-methylethyl)phenyl]-: ACTIVE
応用分野
説明p-Isopropylacetophenone has an odor reminiscent of orris and basil. It has a warm, spicy flavor. May be synthesized by condensing cymene with acetyl chloride in the presence of AlCl3; also from benzol, acetyl chloride, and isopropyl chloride via Friedel Crafts.
天然物の起源Reported found in oil of lavandin, starfruit and dried bonito
使用4'-Isopropylacetophenone is used as perfuming agents. It is also used as flavoring and fragrance agent. Indenes are yielded from the derivatives if this compound in one step synthesis using a heterogeneous catalyst.
調製方法
製造方法By condensing cymene with acetyl chloride in the presence of AlCl3; also from benzol, acetyl chloride and isopropyl chloride via Friedel–Craft
上流・下流製品情報
上流原料
関連反応
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