基本情報
- CAS
10031-71-7- 標準SMILES
CC(C)C(=O)OC(C)(C)CCc1ccccc1- InChIKey
WCEXWNUHYPYHDN-UHFFFAOYSA-N- 分子式
- C15H22O2
- 平均分子量
- 234.33 g/mol
- 単同位体質量
- 234.16197994
概要
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a member of benzenes.
名称と識別子
- 優先名称
- 1,1-Dimethyl-3-phenylpropyl isobutyrate
- IUPAC
- (2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate
- 現地名
- 2-メチルプロピオン酸1,1-ジメチル-3-フェニルプロピル
- 英語名
- beta phenyl ethyl dimethyl carbinyl isobutyrate
- 分子式
- C15H22O2
- 分子量
- 234.33
名称と別名
10031-71-71,1-Dimethyl-3-phenylpropyl isobutyrateDmpec isobutyratepapaya isobutyrateDmpec 2-methylpropanoateDimethyl phenethyl carbinyl isobutyratePropanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl esterFEMA No. 2736Dimethylphenyl ethylcarbinyl isobutyrate1,1-Dimethyl-3-phenylpropyl 2-methylpropanoateDimethyl(phenylethyl)carbinyl isobutyrate2-Methyl-4-phenyl-2-butyl isobutyrate
名称をさらに表示
2-メチルプロピオン酸1,1-ジメチル-3-フェニルプロピルイソ酪酸α,α-ジメチル-γ-フェニルプロピル1，1-ジメチル-3-フェニルプロピル＝イソブチラート2-メチル-4-フェニルブタン-2-イル 2-メチルプロパノアートFEMA 27361,1-dimethyl-3-phenylpropyl1,1-dimethyl-3-phenylpropylr2-METHYL-4-PHENYL-2-BUTYLISOBUTYRATE1,1-dimethyl-3-phenylpropylisobutyrateDIMETHYL PHENYL ETHYL CARBINYL ISOBUTYRATEPhenyl ethyl dimethyl carbinyl isobutyratebeta phenyl ethyl dimethyl carbinyl isobutyrate(2-Methyl-4-phenylbutan-2-yl) 2-methylpropanoate
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 6
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 237
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Methyl-4-phenyl-2-butyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.949-0.959
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
250.00 °C. @ 760.00 mm Hg
250 °C
Refractive Index1.475-1.485
Physical DescriptionColourless liquid; Peculiar fruity-juicy, tea-like and herbaceous, richly sweet aroma
物理化学的性質
- 沸点
- 314.5 · 314.5±21.0 °C(Predicted)
- 比重(密度)
- 0.969 · 0.969±0.06 g/cm3(Predicted)
- FEMA
- 2736 · 2736 | 2-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- WGK 3
- tsca
- TSCA listed
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: ACTIVE
応用分野
説明2-Methyl-4-phenyl-2-butyl isobutyrate has a herbaceous, teα-like, sweet odor with a fruit-juice flavor. May be prepared by esterification of dimethyl phenylethyl carbinol with isobutyric acid or anhydride.
調製方法
製造方法By esterification of dimethyl phenylethyl carbinol with isobutyric acid or anhydride.
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