CAS 104-20-1 Anisylacetone (HCID 61007)

部分構造検索類似構造を探す

基本情報

CAS: 104-20-1
標準SMILES: COc1ccc(CCC(C)=O)cc1
InChIKey: PCBSXBYCASFXTM-UHFFFAOYSA-N
分子式: C11H14O2
平均分子量: 178.23 g/mol
単同位体質量: 178.09937969

概要

4-(4-Methoxyphenyl)-2-butanone is a member of methoxybenzenes.

名称と識別子

優先名称: Anisylacetone
IUPAC: 4-(4-methoxyphenyl)butan-2-one
現地名: 4-(4-メトキシフェニル)-2-ブタノン
英語名: 4-(4-Methoxyphenyl)-2-butanone
分子式: C11H14O2
分子量: 178.23

名称と別名

4-(4-Methoxyphenyl)-2-butanoneAnisylacetone4-(4-Methoxyphenyl)butan-2-one2-BUTANONE, 4-(4-METHOXYPHENYL)-4-MethoxybenzylacetoneRaspberry ketone methyl ether4-(p-Methoxyphenyl)-2-butanone2-Butanone, 4-(p-methoxyphenyl)-Anisylacetone, p-Methyl oxanonep-Methoxybenzylacetonep-Methoxyphenylbutanone

名称をさらに表示

4-(4-メトキシフェニル)-2-ブタノン1-メトキシ-4-(3-オキソブチル)ベンゼン4-(p-メトキシフェニル)-2-ブタノンp-メトキシベンジルアセトンアニシルアセトン4-メトキシフェネチルメチルケトン4-(4-メトキシフェニル)ブタン-2-オンメチル(4-メトキシフェネチル)ケトン4-(3-オキソブチル)アニソール4-メトキシベンジルアセトンブタノン, 4-(P-メトキシフェニル)-2-FEMA 2672PARA ANISYL ACETONEANISALACETONE

1-(4-Methoxyphenyl)-3-butanoneANISYL ACETONERasberry ketone methyl etherFEMA No. 2672Methoxybenzylacetone, p-ENT 20,2791-(p-Methoxyphenyl)-3-butanone-NSC 405366

データベース識別子

物性

構造計算による物性

XLogP: 2.1
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 157

実験および物理化学的性質

SpringerMaterials PropertiesViscosity

FragrancesFragrance Ingredient (4-(p-Methoxyphenyl)-2-butanone) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.041-1.050

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

very slightly

insoluble in water, soluble in organic solvents, oils

miscible at room temperature (in ethanol)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 99.7% (1567 of 1572) of all reports.

Not Classified

Aggregated GHS information provided per 1572 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: 2-Butanone, 4-(4-methoxyphenyl)-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 23-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16746

2-Butanone, 4-(4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: EL9085500
毒性: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Russell, 1973)
hs_code: 29145090
risk_code: 36/37/38
化審法: (3)-2677
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Household ProductsInformation on 2 consumer products that contain 4-(4-Methoxyphenyl)butan-2-oneÃ¢â¬Â¨ in the following categories is provided:

Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Butanone, 4-(4-methoxyphenyl)-: ACTIVE

応用分野 · 4 件

用途香料・香辛料

説明4-(p-Methoxyphenyl)-2-butanone has an intensely sweet, floral, fruity odor and a cherry-raspberry flavor at low concentrations. May be prepared by condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst.

天然物の起源Contained (approximately 53% level) in the odorous principle obtained by extraction and hydrolysis from aloe wood (Aquilaria algallocha Roxb.) and in anise.

使用4-(4-Methoxyphenyl)-2-butanone is used as pharmaceutical intermediate.

調製方法 · 1 件

製造方法By condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst. It can also be prepared from Methyl vinyl ketone by catalytic condensation with Phenol, followed by Methylation.