4-Methoxyphenylaceton

1-(p-Methoxyphenyl)-2-propanone

HCID 31231CAS 122-84-9

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Grundinformationen

Standard-SMILES: COc1ccc(CC(C)=O)cc1
InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Überblick

1-(4-Methoxyphenyl)-2-propanone is an alkylbenzene.

Namen und Bezeichner

Bevorzugter Name: 1-(p-Methoxyphenyl)-2-propanone
IUPAC: 1-(4-methoxyphenyl)propan-2-one
Lokaler Name: 4-Methoxyphenylaceton
Englischer Name: 4-Methoxyphenylacetone
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

4-Methoxyphenylacetone122-84-91-(4-methoxyphenyl)propan-2-onep-AcetonylanisoleAnisketone2-Propanone, 1-(4-methoxyphenyl)-Anisyl methyl ketone1-(4-Methoxyphenyl)-2-propanone1-(p-Methoxyphenyl)-2-propanonep-MethoxyphenylacetoneAnisic ketone4-Methoxybenzyl methyl ketone

Weitere Namen anzeigen

FEMA 2674p-MethoxyP-ANISYL ACETONEMethoxyphenylacetone(6-bromo-3-pyridinyl)methanol

p-Methoxybenzyl methyl ketone1-(4-Methoxyphenyl)acetone1-(p-Anisyl)-2-propanone4'-Methoxyphenyl-2-propanonep-Anisylactone2-PROPANONE, 1-(p-METHOXYPHENYL)-P-ANISYLACETONE2-Propanone, (p-methoxyphenyl)-

Datenbank-Bezeichner

CAS: 122-84-9
PubChem CID: 31231
DTXSID: DTXSID9059545
ChEMBL: CHEMBL473366
ChEBI: CHEBI:180410
UNII: 6XYW3YJJ33
EC Number: 204-578-7
Nikkaji: J31.118I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 146

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

FragrancesFragrance Ingredient (1-(p-Methoxyphenyl)-2-propanone) -> IFRA transparency List

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

Density1.067-1.073

Flavoring AgentsEU Flavoring substances

Solubility · 3 Einträge

very slightly

insoluble in water; soluble in oils, organic solvents

miscible at room temperature (in ethanol)

Physikochemische Eigenschaften

Schmelzpunkt: -15 °C · <-15 °C
Siedepunkt: 145 °C/25 · 145 °C/25 mmHg (lit.)
Dichte: 1.067 g/mL · 1.067 g/mL at 25 °C (lit.)
Dampfdruck: 1.37 Pa · 1.37Pa at 25℃
FEMA: 2674 · 2674 | 1-(P-METHOXYPHENYL)-2-PROPANONE
Brechungsindex: 20 · n20/D 1.525(lit.)
Flammpunkt: 215 °F · 215 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 50 mg/ml · Methyl Acetate: 50 mg/ml
Aggregatzustand: Liquid
Farbe: Clear light yellow to yellow-green
Geruch (Odor): 10 % · at 10.00 % in dipropylene glycol. sweet fruity creamy spicy green anisic balsamic licorice fennel
Geruchsart: fruity
Wasserlöslichkeit: 3.084 g/L · 3.084g/L at 25℃
JECFA Number: 813 · 813
BRN: 2044332 · 2044332
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N
SMILES: COc1ccc(CC(C)=O)cc1
LogP: 1.55 at · 1.55 at 25℃
CAS Datenbank: 122 · 122-84-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Propanone, 1-(4-methoxyphenyl)-(122-84-9)
EPA chemische Informationen: 2 · 2-Propanone, 1-(4-methoxyphenyl)- (122-84-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 97.2% (104 of 107) of all reports.

Not Classified

Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 2-Propanone, 1-(4-methoxyphenyl)-

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

Status: Active Update: 18-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16978

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

Other Safety InformationIMAP assessments - 2-Propanone, 1-(4-methoxyphenyl)-: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29145000
RTECS-Nr.: UC2990000
risk_code: 36/37/38
Toxizität: LD50 orl-rat: 3330 mg/kg FCTXAV 17,857,79
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

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-Propanone, 1-(4-methoxyphenyl)-: ACTIVE

Anwendungen · 3 Einträge

Beschreibungl-(p-Methoxyphenyl)-2-propanone has an odor and taste similar to anise. May be obtained by boiling α- or β-anetholglycol with a 20% solution of sulfuric acid, or from l-(p-methoxyphenyl)- propan-l,2-ol by treatment with diluted sulfuric acid.

OccurrenceReported found in Chinese star anise and in Russian star anise; also reported found in sweet and common fen nel, chervil (Anthriscus cerefolium) and Illicium verum and cherry

VerwendenA volatile compound released by flowering plants to attractant insects

Darstellung

synthetischeObtained by boiling α- or β-anetholglycol with a 2% solution of sulfuric acid, or from 1-(p-methoxyphenyl)-propan-1,2-ol by treatment with diluted sulfuric acid.