Benzyl isobutyrate (HCID 7646)

概要

Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: Benzyl isobutyrate
IUPAC: benzyl 2-methylpropanoate
現地名: イソ酪酸ベンジル
英語名: Benzyl isobutyrate
分子式: C11H14O2
分子量: 178.23

名称と別名

Benzyl isobutyrate103-28-6Benzyl 2-methylpropanoatePhenylmethyl 2-methylpropanoateBenzyl isobutanoatePropanoic acid, 2-methyl-, phenylmethyl esterISOBUTYRIC ACID, BENZYL ESTERBenzyl 2-methylpropionateBenzyl 2-methyl propionateBenzylester kyseliny isomaselneFEMA No. 2141MFCD00048315

名称をさらに表示

イソ酪酸ベンジル1-(ベンジルオキシ)-2-メチルプロパナール2-メチルプロパン酸ベンジル2-メチルプロピオン酸ベンジルベンジルイソブチレ-トFEMA 2141BenzylisobutyratIsobutyric acid bBenzylIsobutyrate>Benzyl isobutyrate, 98+%Benzyl isobutyrate, ≥97%

DTXSID6047602P98PE45V9MNSC-46112NSC-406201WLN: 1Y1 & VO1RBenzyl isobutyrate (natural)EINECS 203-095-9NSC 406201

データベース識別子

CAS: 103-28-6
PubChem CID: 7646
DTXSID: DTXSID6047602
ChEMBL: CHEMBL3561355
ChEBI: CHEBI:173823
UNII: P98PE45V9M
EC Number: 203-095-9
Nikkaji: J36.998E

物性

構造計算による物性

XLogP: 3
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: 4
重原子数: 13
形式電荷: 0
複雑度: 157

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

FragrancesFragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List

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

Density1.000-1.006

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water and glycerin, soluble in organic solvents, oils

miscible at room temperature (in ethanol)

物理化学的性質

沸点: 238 °C · 238 °C(lit.)
比重(密度): 1.003 g/mL · 1.003 g/mL at 25 °C(lit.)
蒸気圧: 5.7 Pa · 5.7Pa at 25℃
FEMA: 2141 · 2141 | BENZYL ISOBUTYRATE
屈折率: 20 · n20/D 1.49(lit.)
闪点: 138 °F · 138 °F
貯蔵温度: Store at room temperature, keep dry and cool
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 100 %で。ジャスミン · 100.00%で。ジャスミンオイリーフルーティースイートローズトロピカル
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 989.48 mg/L · 989.48mg/L at 25℃
JECFA Number: 844 · 844
BRN: 1869299 · 1869299
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/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey: UIKJRDSCEYGECG-UHFFFAOYSA-N
SMILES: CC(C)C(=O)OCc1ccccc1
LogP: 2.99 at · 2.99 at 25℃
CAS データベース: 103 · 103-28-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · Propanoic acid, 2-methyl-, phenylmethyl ester(103-28-6)
EPAの化学物質情報: 2 · Propanoic acid, 2-methyl-, phenylmethyl ester (103-28-6)

化学的性質

化学的特性Benzyl isobutyrate has a fresh, floral, somewhat jasmine-like, fruity odor and sweet, strawberry-like taste.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.

Not Classified

Aggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Propanoic acid, 2-methyl-, phenylmethyl ester

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

Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591

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

Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 1
tsca: TSCA listed
rtecs: NQ4550000
ridadr: UN 3272 3/PG 3
毒性: The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit
hs_code: 29156000
risk_code: 10
化審法: (3)-1020, (3)-1045
消防法: 危-4-3-III
safety_code: 16-24/25
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 4 件

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-, phenylmethyl ester: ACTIVE

応用分野 · 2 件

天然物の起源Reported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.

使用Useful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.

調製方法

製造方法May be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.

上流・下流製品情報

上流原料

イソ酪酸ベンジルアルコールブチルアルデヒド

下流製品

イソ酪酸イソ酪酸イソブチル

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

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

イソ酪酸ベンジル

基本情報

概要