CAS 7774-79-0 4-(p-Tolyl)-2-butanone (HCID 5463908)

基本情報

CAS: 7774-79-0
標準SMILES: CC(=O)CCc1ccc(C)cc1
InChIKey: BUIRDOGDCJQFDA-UHFFFAOYSA-N
分子式: C11H14O
平均分子量: 162.23 g/mol
単同位体質量: 162.10446507

名称と識別子

優先名称: 4-(p-Tolyl)-2-butanone
IUPAC: 4-(4-methylphenyl)butan-2-one
現地名: 4-(P-トリル)ブタン-2-オン
英語名: 2-Butanone, 4-(4-methylphenyl)-
分子式: C11H14O
分子量: 162.23

名称と別名

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

名称をさらに表示

4-(P-トリル)ブタン-2-オンメチル(4-メチルフェネチル)ケトン4-(4-メチルフェニル)ブタン-2-オン4-メチルフェネチルメチルケトン4-(4-メチルフェニル)-2-ブタノン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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 143

実験および物理化学的性質

Density0.981-0.988

Solubility · 3 件

very slightly

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point · 2 件

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

物理化学的性質

FEMA: 3074 · 3074 | 4-(P-TOLYL)-2-BUTANONE
貯蔵温度: 2 · 2-8°C
溶解性: Very slightly soluble in water, soluble in alcohol and oils
外見: oily liquid
色: Colorless
臭い (Odor): 1 %。とても甘いフルーティーフローラルラズベリープラムクチナシ · ジプロピレングリコール中1.00%。とても甘いフルーティーフローラルラズベリープラムクチナシ
においのタイプ: フルーティーな
JECFA Number: 817 · 817
LogP: 2.13 · 2.13

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

法規制情報

Regulatory Information · 3 件

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

安全データ

hs_code: 2914390090

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 1 件

使用4-(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