4'-ヒドロキシアセトフェノン

4'-Hydroxyacetophenone

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基本情報

CAS: 99-93-4
標準SMILES: CC(=O)c1ccc(O)cc1
InChIKey: TXFPEBPIARQUIG-UHFFFAOYSA-N
分子式: C8H8O2
平均分子量: 136.15 g/mol
単同位体質量: 136.0524295

概要

4'-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a mouse metabolite, a plant metabolite and a fungal metabolite.

名称と識別子

優先名称: 4'-Hydroxyacetophenone
IUPAC: 1-(4-hydroxyphenyl)ethanone
現地名: 4'-ヒドロキシアセトフェノン
英語名: 4'-Hydroxyacetophenone
分子式: C8H8O2
分子量: 136.15

名称と別名

4'-Hydroxyacetophenone99-93-44-Hydroxyacetophenone1-(4-Hydroxyphenyl)ethanoneP-HYDROXYACETOPHENONE4-Acetylphenolp-Hydroxyphenyl methyl ketoneEthanone, 1-(4-hydroxyphenyl)-Methyl p-hydroxyphenyl ketonepara-Hydroxyacetophenone(4-Hydroxyphenyl)ethan-1-oneHYDROXYACETOPHENONE, PARA

名称をさらに表示

4'-ヒドロキシアセトフェノンメチル(4-ヒドロキシフェニル)ケトンp-アセトフェノールピセオール1-(4-ヒドロキシフェニル)エタノンp-ヒドロキシアセトフェノン(4-ヒドロキシフェニル)(メチル)ケトン4-アセチルフェノールp-オキシアセトフェノンp-アセチルフェノール4-ヒドロキシアセトフェノン4′-ヒドロキシアセトフェノン(p-〃)4’-ヒドロキシアセトフェノンヒドロキシアセトフェノンP‐ヒドロキシアセトフェノンヒドロキシアセトフェノン, P-4′-ヒドロキシアセトフェノン4-ヒドロキシフェニルメチルケトンPiceolPOBP-HYDROXYBENZOPHENONEACETYLPHENOLp-Acetylphenolp-Oxyacetophenone

DTXSID0029133G1L3HT4CMHNSC-3698DTXCID209133FEMA NO. 4330CHEBI:28032RefChem:523982CHEBI:24668

データベース識別子

CAS: 99-93-4
PubChem CID: 7469
DTXSID: DTXSID0029133
ChEMBL: CHEMBL201083
ChEBI: CHEBI:28032
UNII: G1L3HT4CMH
EC Number: 202-802-8
Nikkaji: J2.233.995H、J4.976J

物性

構造計算による物性補完中

XLogP: 1.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 123

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones

CosmeticsCosmetic ingredients (Hydroxyacetophenone) -> CIR (Cosmetic Ingredient Review)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (4-Hydroxyacetophenone) -> IFRA transparency List

LogP1.45

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

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 · 5 件

This chemical does not meet GHS hazard criteria for 3.9% (11 of 279) of reports.

Warning

H302 (45.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 279 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Ethanone, 1-(4-hydroxyphenyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(4-hydroxyphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(4-hydroxyphenyl)- 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: 12-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11354

Ethanone, 1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [EFSA] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See 2'-Hydroxyacetophenone, 3'-Hydroxyacetophenone, and Acetophenone.

EPA Safer ChemicalChemical: 4-Hydroxyacetophenone

Hazard Classes and CategoriesAcute Tox. 4 (45.2%)

安全データ

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化学と産業

薬理情報

Metabolism/Metabolites4-Hydroxyacetophenone has known human metabolites that include (2S,3S,4S,5R)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

用途と製造

Uses · 2 件

CIR ingredient: Hydroxyacetophenone

A flavoring agent that naturally occurs in cloudberry, coffee, mango, sherry, and in trace amounts in cranberry; [EFSA] Used as an intermediate for plastics, cosmetics, and pharmaceuticals; [ECHA REACH Registrations]

U.S. Production2023: 1,000,000 - <5,000,000 lb

Consumer UsesAntioxidant

Industry UsesAntioxidant

Use Classification · 5 件

EPA Safer Chemical Functional Use Classes -> Preservatives and Antioxidants

Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

All Other Chemical Product and Preparation Manufacturing

Ethanone, 1-(4-hydroxyphenyl)-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported found in cloudberry, coffee, cranberry, mango, sherry, and wort.

使用4-Hydroxyacetophenone has been used as ketone component in the preparation of 1-aryl-3-phenethylamino-1-propanone hydrochlorides, potential cytotoxic agents, via Mannich reactions.

化合物ノート

読み込み中…

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基本情報

CAS: 99-93-4
標準SMILES: CC(=O)c1ccc(O)cc1
InChIKey: TXFPEBPIARQUIG-UHFFFAOYSA-N
分子式: C8H8O2
平均分子量: 136.15 g/mol
単同位体質量: 136.0524295

概要

4'-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a mouse metabolite, a plant metabolite and a fungal metabolite.