基本情報
- CAS
103-48-0- 標準SMILES
CC(C)C(=O)OCCc1ccccc1- InChIKey
JDQVBGQWADMTAM-UHFFFAOYSA-N- 分子式
- C12H16O2
- 平均分子量
- 192.25 g/mol
- 単同位体質量
- 192.11502975
概要
Phenethyl isobutyrate is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid and a 2-phenylethanol.
名称と識別子
- 優先名称
- Phenethyl isobutyrate
- IUPAC
- 2-phenylethyl 2-methylpropanoate
- 現地名
- 2-メチルプロパン酸2-フェニルエチル
- 英語名
- Phenethyl isobutyrate
- 分子式
- C12H16O2
- 分子量
- 192.25
名称と別名
Phenethyl isobutyrate103-48-02-Phenylethyl 2-methylpropanoate2-Phenylethyl isobutyratePhenylethyl isobutyrateBenzylcarbinol isobutyrateBenzylcarbinyl isobutyratePhenethyl 2-methylpropanoatePhenethyl 2-methylpropionateISOBUTYRIC ACID, PHENETHYL ESTER2-Phenylethyl 2-methylpropionatebeta-Phenylethyl isobutyrate
名称をさらに表示
2-メチルプロパン酸2-フェニルエチル2-メチルプロピオン酸フェネチルイソ酪酸フェネチルイソ酪酸2-フェニルエチルフェネチルイソブチレ-トFEMA 2862PhenylethylisobutyratPhenethyl isobutanoatePhenylethyi Isobutyrate2-phenylethylisobutyrateB-PHENYLETHYL ISOBUTYRATE
Propanoic acid, 2-methyl-, 2-phenylethyl esterFEMA No. 2862Benzylcarbinyl 2-methylpropanoate2-Phenylethyl isobutanoatePhenylethyl 2-methylpropanoateDTXSID7044764AI3-18545QRZ4RE7DCL
データベース識別子
物性
構造計算による物性
- XLogP
- 3.3
- 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
- 5
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 169
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Phenethyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.987-0.990
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 3 Ml 80% ethanol (in ethanol)
Boiling Point
230.00 °C. @ 760.00 mm Hg
230 °C
Refractive Index1.485-1.490
Physical DescriptionColourless to slighty yellow liquid; fruity-rosy odour
物理化学的性質
- 沸点
- 250 °C · 250 °C (lit.)
- 比重(密度)
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 > 99.9% (1663 of 1664) of all reports.
Not Classified
Aggregated GHS information provided per 1664 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Phenethyl isobutyrate (EC: 203-116-1)
Phenylethyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NQ5435000
- 毒性
- LD50 orl-rat: 5200 mg/kg FCTXAV 16,637,78
- hs_code
- 29156000
- 化審法
- (3)-1040, (3)-1045
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 11 consumer products that contain Phenethyl Isobutyrate 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 InformationPropanoic acid, 2-methyl-, 2-phenylethyl ester: ACTIVE
応用分野
天然物の起源Reported found in Scotch spearmint oil, peppermint oil, beer, cognac, rum, cider, olive and smaller galanga.
使用Phenylethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless to light yellow liquid of fruity odor of floral note. It is soluble in alcohol and practically insoluble in water. It should be stored in glass or tin-lined containers. It is used in flavors for peach with applications in beverages, ice cream, candy, and baked goods at 3–13 ppm.
一般的な説明Phenethyl isobutyrate belongs to the fragrance structural group, Aryl Alkyl Alcohol Simple Acid Esters (AAASAE). It is reported as a fragrance ingredient. Toxicologic and dermatologic review on phenethyl isobutyrate has been reported.
調製方法
製造方法By esterification of phenethyl alcohol with n-hexanoic acid.
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