Phenethyl butyrate (HCID 7658)

概要

Phenethyl butyrate is the butanoate ester of 2-phenylethanol. It has a role as a metabolite. It is functionally related to a 2-phenylethanol.

名称と識別子

優先名称: Phenethyl butyrate
IUPAC: 2-phenylethyl butanoate
現地名: フェネチルブチレ-ト
英語名: Phenethyl butyrate
分子式: C12H16O2
分子量: 192.25

名称と別名

Phenethyl butyrate103-52-62-Phenylethyl butanoatePhenylethyl butyrateButanoic acid, 2-phenylethyl ester2-Phenethyl butanoateBenzylcarbinyl butyratePhenethyl butanoate2-Phenylethyl butyrateBUTYRIC ACID, PHENETHYL ESTERbeta-Phenethyl n-butanoateFEMA No. 2861

名称をさらに表示

フェネチルブチレ-ト酪酸フェネチル2-フェニルエチルブタノアート酪酸2-フェニルエチルフェネチルブチラートブタン酸フェネチルブタン酸2-フェニルエチル2-Phenethyl butyrateFEMA 2861Phenethylbutyrat2-phenethylbutanoate

DTXSID6047604beta-Phenylethyl butyrateMFCD00048718.beta.-Phenylethyl butyrate02E08ZN98RNSC-1271NSC-406207Phenethyl butyrate (natural)

データベース識別子

CAS: 103-52-6
PubChem CID: 7658
DTXSID: DTXSID6047604
ChEMBL: CHEMBL3187974
ChEBI: CHEBI:87413
UNII: 02E08ZN98R
EC Number: 203-119-8
Nikkaji: J77.613K

物性

構造計算による物性

XLogP: 3.1
極性表面積: 26.3 Å²
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: 14
形式電荷: 0
複雑度: 160

実験および物理化学的性質

FragrancesFragrance Ingredient (Phenethyl butyrate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.991-0.994

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2 件

238.00 °C. @ 760.00 mm Hg

238 °C

物理化学的性質

沸点: 260 °C · 260 °C (lit.)
比重(密度): 0.994 g/mL · 0.994 g/mL at 25 °C (lit.)
蒸気圧: 11.45 Pa · 11.45Pa at 25℃
屈折率: 20 · n20/D 1.49(lit.)
FEMA: 2861 · 2861 | PHENETHYL BUTYRATE
闪点: 230 °F · >230 °F
比重: 0.994 · 0.994
臭い (Odor): 100 %で。かび臭い甘い花酵母イチゴ · 100.00%で。かび臭い甘い花酵母イチゴ
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 1.159 g/L · 1.159g/L at 30℃
JECFA Number: 991 · 991
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKey: WFNDDSQUKATKNX-UHFFFAOYSA-N
SMILES: CCCC(=O)OCCc1ccccc1
LogP: 2.49 at · 2.49 at 25℃
CAS データベース: 103 · 103-52-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Phenylethyl butyrate(103-52-6)
EPAの化学物質情報: 2 · Butanoic acid, 2-phenylethyl ester (103-52-6)

化学的性質

化学的特性Phenethyl butyrate has a rose-like fragrance and a sweet taste, suggestive of honey. It is not as stable as the isobutyrate. This compound is also reported as having a strawberry, grape, sweet, floral aroma.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (1538 of 1538) of all reports.

Not Classified

Aggregated GHS information provided per 1538 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Butanoic acid, 2-phenylethyl ester

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

REACH registered substance: Phenethyl butyrate (EC: 203-119-8)

Butanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 2-phenylethyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: ET5956200
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationButanoic acid, 2-phenylethyl ester: ACTIVE

応用分野 · 1 件

天然物の起源Reported found in passion fruit, grapes, strawberry, peppermint oil, mint, beer, cognac, rum, sherry, white wine, yellow passion fruit juice, apple brandy, mountain papaya, lamb’s lettuce, Scotch spearmint oil, Camembert cheese, blue cheese, cider, wine and mango.

調製方法

製造方法By esterification of phenylethyl alcohol with n-butyric acid.

上流・下流製品情報

上流原料

酪酸 2-フェニルエチルアルコール

サプライヤー50 社

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

補足説明

定義ChEBI: The butanoate ester of 2-phenylethanol.

フェネチルブチレ-ト

基本情報

概要