4-(p-Tolyl)-2-butanone

HCID 5463908

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Grundinformationen

CAS: 7774-79-0
Standard-SMILES: CC(=O)CCc1ccc(C)cc1
InChIKey: BUIRDOGDCJQFDA-UHFFFAOYSA-N
Summenformel: C11H14O
Durchschnittliche Molmasse: 162,23 g/mol
Monoisotopische Masse: 162,10446507

Namen und Bezeichner

Bevorzugter Name: 4-(p-Tolyl)-2-butanone
IUPAC: 4-(4-methylphenyl)butan-2-one
Englischer Name: 2-Butanone, 4-(4-methylphenyl)-
Summenformel: C11H14O
Molmasse: 162.23

Namen und Synonyme

4-(4-Methylphenyl)-2-butanone7774-79-02-Butanone, 4-(4-methylphenyl)-4-(p-Tolyl)-2-butanone4-(4-Tolyl)-2-butanone2-Butanone, 4-p-tolyl-p-MethylbenzylacetoneFEMA No. 3074Methylbenzylacetone, p-UNII-B98IK70Y98B98IK70Y98AI3-20955

Weitere Namen anzeigen

4-(PARA-TOLYL)-2-BUTANONEPARA-METHYLBENZYLACETONE

DTXSID002283634-(P-TOLYL)-2-BUTANONE [FHFI]RefChem:97552DTXCID20150854616-497-84-(p-Tolyl)butan-2-one4-(4-methylphenyl)butan-2-oneMFCD00156655

Datenbank-Bezeichner

CAS: 7774-79-0
PubChem CID: 5463908
DTXSID: DTXSID00228363
UNII: B98IK70Y98
EC Number: 616-497-8
Nikkaji: J1.536.526I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 143

Experimentelle und physikochemische Eigenschaften

Density0.981-0.988

Solubility · 3 Einträge

very slightly

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point · 2 Einträge

243.00 to 244.00 °C. @ 760.00 mm Hg

251 °C

Refractive Index1.503-1.508

Physical Descriptioncolourless oily liquid with a sweet, fruity-floral odour

Physikochemische Eigenschaften

FEMA: 3074 · 3074 | 4-(P-TOLYL)-2-BUTANONE
storage temp.: 2 · 2-8°C
Löslichkeit: Very slightly soluble in water, soluble in alcohol and oils
Aggregatzustand: oily liquid
Farbe: Colorless
Geruch (Odor): 1 % · at 1.00 % in dipropylene glycol. very sweet fruity floral raspberry plum gardenia
Geruchsart: fruity
JECFA Number: 817 · 817
LogP: 2.13 · 2.13

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2-Butanone, 4-(4-methylphenyl)-

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

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: 2-Butanone, 4-(4-methylphenyl)-

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

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

Sicherheitsdaten

hs_code: 2914390090

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular

Verwendung und Herstellung

Use Classification · 3 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Anwendungen · 1 Eintrag

Verwenden4-(p-Tolyl)-2-butanone finds some use in flavor compositions as a modifier in Raspberry and other fruit imitation flavors, often as a partial substitute for para- Met hox yphen ylbutanone, which is sweeter but milder, and other, related chemicals. It could be used in Mimosa, Rose, Gardenia and other sweet-floral fragrances, variations of Jasmin, or in combination with Ionones in the conventional type lipstick fragrance