CAS 104-20-1 Anisylacetone (HCID 61007)

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 104-20-1
Standard-SMILES: COc1ccc(CCC(C)=O)cc1
InChIKey: PCBSXBYCASFXTM-UHFFFAOYSA-N
Summenformel: C11H14O2
Durchschnittliche Molmasse: 178,23 g/mol
Monoisotopische Masse: 178,09937969

Überblick

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

Namen und Bezeichner

Bevorzugter Name: Anisylacetone
IUPAC: 4-(4-methoxyphenyl)butan-2-one
Lokaler Name: 4-(4-Methoxyphenyl)butan-2-on
Englischer Name: 4-(4-Methoxyphenyl)-2-butanone
Summenformel: C11H14O2
Molmasse: 178.23

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 104-20-1
PubChem CID: 61007
DTXSID: DTXSID5047166
ChEMBL: CHEMBL3184371
ChEBI: CHEBI:169538

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 157

Experimentelle und physikochemische Eigenschaften

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 Einträge

very slightly

insoluble in water, soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

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

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29145090
RTECS-Nr.: EL9085500
risk_code: 36/37/38
Toxizität: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Russell, 1973)
hazard_code: Xi
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

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 Einträge

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

Anwendungen · 3 Einträge

Beschreibung4-(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.

OccurrenceContained (approximately 53% level) in the odorous principle obtained by extraction and hydrolysis from aloe wood (Aquilaria algallocha Roxb.) and in anise.

Verwenden4-(4-Methoxyphenyl)-2-butanone is used as pharmaceutical intermediate.

Darstellung · 1 Eintrag

synthetischeBy 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.