イソ酪酸エチル

Ethyl isobutyrate

基本情報

CAS: 97-62-1
標準SMILES: CCOC(=O)C(C)C
InChIKey: WDAXFOBOLVPGLV-UHFFFAOYSA-N
分子式: C6H12O2
平均分子量: 116.16 g/mol
単同位体質量: 116.08372962

概要

Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.

名称と識別子

優先名称: Ethyl isobutyrate
IUPAC: ethyl 2-methylpropanoate
現地名: イソ酪酸エチル
英語名: Ethyl isobutyrate
分子式: C6H12O2
分子量: 116.16

名称と別名

ETHYL ISOBUTYRATE97-62-1Ethyl 2-methylpropanoateEthyl isobutanoatePropanoic acid, 2-methyl-, ethyl esterEthyl 2,2-dimethylacetateEthyl 2-methylpropionateIsobutyric acid, ethyl esterFEMA No. 24289A9661LN4HNSC-97194DTXSID7047728

名称をさらに表示

イソ酪酸エチルエチルイソブチレ-ト2-メチルプロパン酸エチルエチル=イソブチラートエチル 2-メチルプロパノアート2-メチルプロピオン酸エチルEthyl methylpropanoateFEMA 2428Ethyl-2-methylproanoateEthylisobutyrat

CHEBI:87303RefChem:138960DTXCID6027717202-595-4Isobutyric acid ethyl esterEthylisobutyratePropionic acid, 2-methyl-, ethyl esterEthyl iso-butyrate

データベース識別子

CAS: 97-62-1
PubChem CID: 7342
DTXSID: DTXSID7047728
ChEMBL: CHEMBL295870
ChEBI: CHEBI:87303
UNII: 9A9661LN4H
EC Number: 202-595-4
Nikkaji: J3.222K

物性

構造計算による物性

XLogP: 1.5
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: 3
重原子数: 8
形式電荷: 0
複雑度: 76.6

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Esters, Other

Flammable agents - 3rd degree

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Ethyl isobutyrate) -> IFRA transparency List

LogP1.55

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

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 · 6 件

Danger

H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1699 reports by companies from 10 notifications to the ECHA C&L Inventory.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

危険有害性情報

Regulatory Information · 5 件

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

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 29-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20388

Ethyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

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

DOT LabelFlammable Liquid

Fire Hazards · 2 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· May cause toxic effects if inhaled or absorbed through skin.

Hazards SummaryA moderate skin irritant; Intraperitoneal LD50 (mouse) = 800 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Uses · 2 件

Used to make flavoring compounds and essences; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]

Farming (Feed Additives) [Category: Industry]

Household ProductsInformation on 2 consumer products that contain Ethyl Isobutyrate in the following categories is provided:

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPropanoic acid, 2-methyl-, ethyl ester: ACTIVE

応用分野 · 4 件

用途香味料、香料の製造

天然物の起源Reported found in apple juice, banana, chocolate, cognac, Concord grape, honey, apricot, orange, pineapple, rum, strawberry, strawberry oil, watermelon, whiskey, champagne wine, grape wine, beer, port, passion fruit wine, sherry wine, orange juice, papaya, mango, kiwi fruit, quince, spineless monkey orange (Strychnos madagasc.), spearmint oil and Parmesan cheese.

使用Ethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of dry, fruity odor. it should be stored in tin, glass, or resin-lined containers. it is used to give fruity effects to flavors for applications in candy, baked goods, and beverages at 10–100 ppm.

一般的な説明Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.

化合物ノート

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基本情報

CAS: 97-62-1
標準SMILES: CCOC(=O)C(C)C
InChIKey: WDAXFOBOLVPGLV-UHFFFAOYSA-N
分子式: C6H12O2
平均分子量: 116.16 g/mol
単同位体質量: 116.08372962

概要