Ethyl isovalerate (HCID 7945)

概要

Ethyl isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.

名称と識別子

優先名称: Ethyl isovalerate
IUPAC: ethyl 3-methylbutanoate
現地名: イソ吉草酸エチル
英語名: Ethyl isovalerate
分子式: C7H14O2
分子量: 130.18

名称と別名

ETHYL ISOVALERATE108-64-5Ethyl 3-methylbutanoateEthyl 3-methylbutyrateEthyl isopentanoateIsovaleric acid, ethyl esterButanoic acid, 3-methyl-, ethyl ester3-Methylbutyric acid ethyl esterEthyl beta-methylbutyrateFEMA No. 2463DTXSID3047057NSC-8869

名称をさらに表示

イソ吉草酸エチル3-メチル酪酸エチル3-メチルブタン酸エチル3-メチル-ブタン酸エチルエチル=イソバレラートエチル 3-メチルブタノアートイソペンタン酸エチルFEMA 2463Butanoicacid,3-methyl-,ethylesterETHYLISOVALERIANATISOVALERIC ACID ETHYL ESTER3-METHYL BUTYRIC ETHYL ESTEREthylisovalerat

9ZZ5597636DTXCID1027057CHEBI:31571RefChem:138970203-602-33-Methylbutanoic acid ethyl esterEthyl isovalerianateMFCD00009203

データベース識別子

CAS: 108-64-5
PubChem CID: 7945
DTXSID: DTXSID3047057
ChEMBL: CHEMBL3183097
ChEBI: CHEBI:31571
UNII: 9ZZ5597636
EC Number: 203-602-3
Nikkaji: J1.967D

物性

構造計算による物性

XLogP: 1.7
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: 9
形式電荷: 0
複雑度: 86.9

実験および物理化学的性質

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

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List

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

Density0.862-0.866

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: -99 °C · -99 °C (lit.)
沸点: 131 · 131-133 °C (lit.)
比重(密度): 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
蒸気圧: 7.5 mm · 7.5 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.396(lit.)
FEMA: 2463 · 2463 | ETHYL ISOVALERATE
闪点: 80 °F · 80 °F
貯蔵温度: Flammables area
溶解性: 2 g/リットル · 2.00g/リットル
外見: 液体
色: 無色透明～淡黄色
臭い (Odor): 10 %。フルーティーな甘いリンゴ · ジプロピレングリコール中10.00%。フルーティーな甘いリンゴパイナップルトゥッティフルッティ
においのタイプ: フルーティーな
由来生物: synthetic
臭気閾値(Odor Threshold): 0.000013 ppm · 0.000013ppm
水溶解度: 1.76 g/L · 1.76g/L at 20℃
Merck: 14 · 14,3816
JECFA Number: 196 · 196
BRN: 1744677 · 1744677
Henry's Law Constant: 1.4 · 1.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant: 4.7 · 4.7(18℃)
安定性: Volatile
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/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(C)C
LogP: 2.47 at · 2.47 at 23.8℃
CAS データベース: 108 · 108-64-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · Butanoic acid, 3-methyl-, ethyl ester(108-64-5)
EPAの化学物質情報: Ethyl isovalerate (108-64-5)

化学的性質

化学的特性Ethyl Isovalerate is a colorless liquid with a fruity odor reminiscent of blueberries. It occurs in fruits, vegetables, and alcoholic beverages. It is used in fruit aroma compositions.

化学性质強い果実様，甘いリンゴ様

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1810 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Butanoic acid, 3-methyl-, ethyl ester

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 3-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methyl-, ethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21772

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

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment

DOT LabelFlammable Liquid

Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

安全と保護具

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

安全データ

F: 13
wgk: 2
tsca: TSCA listed
rtecs: NY1504000
ridadr: UN 3272 3/PG 3
毒性: rabbit,LD50,oral,7031mg/kg (7031mg/kg),Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
hs_code: 29156000
risk_code: 10
化審法: (2)-776
消防法: 危-4-2-III
safety_code: 16
hazard_class: 3
packing_group: III
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 LocationsCytoplasm

用途と製造

U.S. Production2020: 135 lb

Consumer UsesFragrance

Household ProductsInformation on 3 consumer products that contain Ethyl Isovalerate in the following categories is provided:

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 InformationButanoic acid, 3-methyl-, ethyl ester: ACTIVE

応用分野 · 4 件

用途有機合成原料。香料材料。

天然物の起源Reported found in pineapple, orange juice and peel oil, bilberry, blueberry, strawberry, Swiss cheese, other cheeses, beer, cognac, rum, cider, whiskey, sherry, grape wines, cocoa, passion fruit, mango and mussels.

使用In alcohol solution for flavoring confectionery and beverages.

一般的な説明A colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. Flash point 77°F. May mildly irritate skin and eyes.

調製方法 · 3 件

Ethyl isovalerate is produced by combining isovaleric acid and ethanol in the presence of concentrated sulfuric acid or hydrochloric acid ester followed by distillation .

製造方法By esterification of isovaleric acid with ethyl alcohol in the presence of concentrated H2SO4.

純化方法Wash the ester with aqueous 5% Na2CO3, then saturated aqueous CaCl2. Dry it over CaSO4 and distil. [Beilstein 2 IV 898.]

上流・下流製品情報

上流原料

下流製品

diethyl 2,3-diisopropylsuccinate イソプロピルマロン酸ジエチル 3-メチルブタン酸(2E)-3,7-ジメチル-2,6-オクタジエニルイソアミルエーテル tert-ブチルエチルエーテル N-メトキシ-N,3-ジメチルブタンアミド

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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]

巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]

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

補足説明

定義ChEBI: The fatty acid ethyl ester of isovaleric acid.

Ethyl isovalerate

基本情報

概要