4'-Hydroxyacetophenon
4'-Hydroxyacetophenone
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Grundinformationen
- CAS
99-93-4- Standard-SMILES
CC(=O)c1ccc(O)cc1- InChIKey
TXFPEBPIARQUIG-UHFFFAOYSA-N- Summenformel
- C8H8O2
- Durchschnittliche Molmasse
- 136,15 g/mol
- Monoisotopische Masse
- 136,0524295
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 4'-Hydroxyacetophenone
- IUPAC
- 1-(4-hydroxyphenyl)ethanone
- Lokaler Name
- 4'-Hydroxyacetophenon
- Englischer Name
- 4'-Hydroxyacetophenone
- Summenformel
- C8H8O2
- Molmasse
- 136.15
Namen und Synonyme
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
Weitere Namen anzeigen
PiceolPOBP-HYDROXYBENZOPHENONEACETYLPHENOLp-Acetylphenolp-Oxyacetophenone
DTXSID0029133G1L3HT4CMHNSC-3698DTXCID209133FEMA NO. 4330CHEBI:28032RefChem:523982CHEBI:24668
Datenbank-Bezeichner
- CAS
99-93-4- PubChem CID
- 7469
- DTXSID
DTXSID0029133- ChEMBL
CHEMBL201083- ChEBI
CHEBI:28032- UNII
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 123
Experimentelle und physikochemische Eigenschaften
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
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Vapor Pressure0.00748 [mmHg]
Physical Description
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Regulatory Information
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%)
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4-Hydroxyacetophenone has known human metabolites that include (2S,3S,4S,5R)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
Verwendung und Herstellung
Uses
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
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
All Other Chemical Product and Preparation Manufacturing
Ethanone, 1-(4-hydroxyphenyl)-: ACTIVE
Anwendungen
OccurrenceReported found in cloudberry, coffee, cranberry, mango, sherry, and wort.
Verwenden4-Hydroxyacetophenone has been used as ketone component in the preparation of 1-aryl-3-phenethylamino-1-propanone hydrochlorides, potential cytotoxic agents, via Mannich reactions.
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