Grundinformationen
- Standard-SMILES
CC(=O)c1ccc(C)cc1- InChIKey
GNKZMNRKLCTJAY-UHFFFAOYSA-N- Summenformel
- C9H10O
- Durchschnittliche Molmasse
- 134,17 g/mol
- Monoisotopische Masse
- 134,07316494
Überblick
4'-Methylacetophenone is an aromatic ketone.
Namen und Bezeichner
- Bevorzugter Name
- p-METHYLACETOPHENONE
- IUPAC
- 1-(4-methylphenyl)ethanone
- Lokaler Name
- 4-Methylacetophenon
- Englischer Name
- 4'-Methylacetophenone
- Summenformel
- C9H10O
- Molmasse
- 134.18
Namen und Synonyme
4'-Methylacetophenone122-00-9p-MethylacetophenoneMelilotal4-METHYLACETOPHENONEp-Methyl acetophenoneEthanone, 1-(4-methylphenyl)-Acetophenone, 4'-methyl-1-(4-Methylphenyl)ethan-1-one4-Methylphenyl methyl ketoneFEMA No. 2677DTXSID9044374
Weitere Namen anzeigen
1-(p-tolyl)ethan-1-oneFEMA 2677P-ACETYLTOLUENEp-Acetotoluene1-p-tolyl-ethanoneYellow sweet clover4'-Methylacetophenon
AX66V0KX3YNSC-9401DTXCID7024374RefChem:858125204-514-81-(p-Tolyl)ethanone1-(4-Methylphenyl)ethanone4-Acetyltoluene
Datenbank-Bezeichner
- CAS
122-00-9- PubChem CID
- 8500
- DTXSID
DTXSID9044374- ChEMBL
CHEMBL271871- ChEBI
CHEBI:178626- UNII
- AX66V0KX3Y
- EC Number
- 204-514-8
- Nikkaji
- J2.926B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 121
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aromatic Ketones
CosmeticsMasking
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (4'-Methylacetophenone) -> IFRA transparency List
LogP2.10
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.999-1.010
Flavoring AgentsEU Flavoring substances
Solubility
0.372 mg/mL at 15 °C
insoluble in water; soluble in organic solvents, oils
very soluble (in ethanol)
Boiling Point
222.00 to 226.00 °C. @ 756.00 mm Hg
226 °C
Melting Point28 °C
Vapor Pressure0.22 [mmHg]
Physikochemische Eigenschaften
- Schmelzpunkt
- 22 · 22-24 °C (lit.)
- Siedepunkt
- 226 °C · 226 °C (lit.)
- Dichte
- 1.004 g/mL · 1.004 g/mL at 20 °C 1.005 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.52 hPa · 0.52 hPa (25 °C)
- FEMA
- 2677 · 2677 | 4'-METHYLACETOPHENONE
- Brechungsindex
- 20 · n20/D 1.533(lit.)
- Flammpunkt
- 198 °F · 198 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 2.07 g/l · 2.07g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to pale yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. hawthorn sweet mimosa coumarin cherry acetophenone
- Geruchsart
- floral
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 1 % · 1.00%(V)
- Wasserlöslichkeit
- 0.37 g/L · 0.37 g/L (15 ºC)
- JECFA Number
- 807 · 807
- BRN
- 606053 · 606053
- Henry's Law Constant
- 1.8 · 1.8×100 mol/(m3Pa) at 25℃, Ji et al. (2008)
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCE
- InChI
- 1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
- InChIKey
- GNKZMNRKLCTJAY-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(C)cc1
- LogP
- 2.1 at · 2.1 at 25℃
- CAS Datenbank
- 122 · 122-00-9(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Ethanone, 1-(4-methylphenyl)-(122-00-9)
- EPA chemische Informationen
- 1 · Ethanone, 1-(4-methylphenyl)- (122-00-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1848) of reports.
Warning
H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1848 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Gefahrenhinweise
Regulatory Information
Chemical: Ethanone, 1-(4-methylphenyl)-
Regulation (EC) No 1831/2003 (amended)
Ethanone, 1-(4-methylphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(4-methylphenyl)- 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: 08-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5262
4'-Methyl acetophenone: 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; [JECFA] A mild skin irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Acetophenone.
Hazard Classes and Categories
Acute Tox. 4 (> 99.9%)
Flammable liquids - Category 4
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29143900
- RTECS-Nr.
- AM9463000
- risk_code
- 36/37/38-22-20/21/22
- Toxizität
- LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- hazard_code
- Xn
- safety_code
- 26-27-37/39-24/25-23-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 156,021 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 9 consumer products that contain P-Methyl Acetophenone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Ethanone, 1-(4-methylphenyl)-: ACTIVE
Anwendungen
Beschreibung4'-Methylacetophenone has a fruity, floral odor resembling acetophenone and a sweet, strawberry-like flavor. May be prepared by slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
OccurrenceReported found in the essential oil distilled from the wood of Myrocarpus fastigiatus, Myrocarpus frondo sus, Bois de Rose. Also reported found in sour cherry, orange and grapefruit peel oil, black currants, guava, peach, blackberry, celery, potato, tomato, mentha oils, pepper, parsley, smoked fish, cognac, parmesan cheese, cocoa, tea, soybean, cloudberry, mango, cauliflower, broccoli, rice bran, buckwheat, dried bonito, cherimoya, calabash nutmeg and mastic gum leaf oil, cooked cabbage, mandarin juice.
Verwenden4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.
Darstellung
synthetischeBy slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
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Ergänzende Hinweise
DefinitionChEBI: 4'-Methylacetophenone is an aromatic ketone. It is a metabolite found in or produced by Saccharomyces cerevisiae.
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