2'-Hydroxyacetophenone
基本情報
- CAS
104809-67-8- 標準SMILES
CC(=O)c1ccccc1O- InChIKey
JECYUBVRTQDVAT-UHFFFAOYSA-N- 分子式
- C8H8O2
- 平均分子量
- 136.15 g/mol
概要
2-acetylphenol is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.
名称と識別子
- 優先名称
- 2'-Hydroxyacetophenone
- IUPAC
- 1-(2-hydroxyphenyl)ethanone
- 英語名
- 2'-Hydroxyacetophenone
- 分子式
- C8H8O2
- 分子量
- 136.15
名称と別名
2'-Hydroxyacetophenone118-93-41-(2-Hydroxyphenyl)ethanone2-AcetylphenolO-HYDROXYACETOPHENONE1-(2-Hydroxyphenyl)Ethan-1-Oneo-Hydroxyphenyl methyl ketone2-Hydroxyphenyl methyl ketoneEthanone, 1-(2-hydroxyphenyl)-Methyl 2-hydroxyphenyl ketoneFEMA No. 3548DTXSID7040285
名称をさらに表示
FEMA 3548AKOS 90575O-ACETOPHENOL2-ACETOPHENOLAKOS BBS-00003239Ethanone,1-(2-hydroxyphenyl)-, labeled with carbon-14 (9CI)
NSC-169333E533Z76W0DTXCID5020285CHEBI:145716RefChem:908432204-288-02-hydroxy-1-phenyl-ethanone2-hydroxy-1-phenylethanone
データベース識別子
- CAS
104809-67-8- ChEMBL
CHEMBL3187012- ChEBI
CHEBI:145716- UNII
- 3E533Z76W0
- EC Number
- 204-288-0
- Nikkaji
- J5.308B
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 37.3 Ų
- 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
- 131
実験および物理化学的性質
Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Hydroxyacetophenone) -> IFRA transparency List
LogP
1.92
1.88
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.127-1.133
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in fat
miscible (in ethanol)
Boiling Point
213.00 °C. @ 717.00 mm Hg
215-220 °C
Melting Point4 - 6 °C
Vapor Pressure0.00748 [mmHg]
Refractive Index
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 70.5% (177 of 251) of all reports.
Warning
H302 (10.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, 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 251 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Ethanone, 1-(2-hydroxyphenyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(2-hydroxyphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(2-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: 11-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19594
Ethanone, 1-(2-hydroxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Intraperitoneal LD50 (mouse) = 100 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A skin and strong eye irritant; Depending on severity of exposure, effects range from mild irritation to destruction of tissue; [Sigma-Aldrich MSDS] See Acetophenone.
Hazard Classes and CategoriesAcute Tox. 4 (10.4%)
毒性情報
Adverse Effects
化学と産業
薬理情報
Metabolism/Metabolites2'-Hydroxyacetophenone is a known human metabolite of 2'-methoxyacetophenone.
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
U.S. Production2023: 250,000 - <550,000 lb
Consumer UsesOther
Industry UsesOther
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Ethanone, 1-(2-hydroxyphenyl)-: ACTIVE
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