Isopropyl 2-methylbutyrate (HCID 522214)

概要

Isopropyl 2-methylbutanoate is a fatty acid ester.

名称と識別子

優先名称: Isopropyl 2-methylbutyrate
IUPAC: propan-2-yl 2-methylbutanoate
現地名: 2-メチルブタン酸イソプロピル
英語名: FEMA 3699
分子式: C8H16O2
分子量: 144.21

名称と別名

Isopropyl 2-methylbutyrateIsopropyl 2-methylbutanoatepropan-2-yl 2-methylbutanoateButanoic acid, 2-methyl-, 1-methylethyl esterFEMA No. 3699EINECS 266-411-4UNII-3429OS9G6TFEMA 36993429OS9G6TIsopropyl 2-methyIbutyrate2-Propyl 2-methylbutanoateisopropyl 2-methyl butyrate

名称をさらに表示

2-メチルブタン酸イソプロピル2-メチルブタン酸1-メチルエチル2-メチル酪酸イソプロピルプロパン-2-イル 2-メチルブタノアート2-Methylbutyric acid isopropyl esterFEMA 3699 USP/EP/BPISOPROPYL METHYL-2-BUTYRATEIsopropyl2-Methylbutyrate>propan-2-yl 2-methylbutanoateISOPROPYL 2-METHYLBUTYRATE 98+%

AI3-336262-METHYLBUTANOIC ACID 1-METHYLETHYL ESTERISOPROPYL 2-METHYLBUTYRATE [FHFI]DTXSID3047550RefChem:149801Isopropyl 2-methylbutanoic acidDTXCID1027550(+-)-ISOPROPYL 2-METHYLBUTYRATE

データベース識別子

CAS: 66576-71-4
PubChem CID: 522214
DTXSID: DTXSID3047550
ChEBI: CHEBI:179936
UNII: 3429OS9G6T
EC Number: 266-411-4
Nikkaji: J183.079A

物性

構造計算による物性

XLogP: 2.3
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: 10
形式電荷: 0
複雑度: 108

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

FragrancesFragrance Ingredient (Isopropyl 2-methylbutyrate) -> IFRA transparency List

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

Density0.847-0.855

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water

soluble (in ethanol)

物理化学的性質

沸点: 140 · 140-144 °C727 mm Hg(lit.)
比重(密度): 0.851 g/mL · 0.851 g/mL at 25 °C(lit.)
蒸気圧: 6.802 hPa · 6.802hPa at 25℃
屈折率: 20 · n20/D 1.397(lit.)
FEMA: 3699 · 3699 | ISOPROPYL 2-METHYLBUTYRATE
闪点: 90 °F · 90 °F
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 100 %で。フルーティ · 100.00%で。フルーティグリーンエーテルダスティトゥッティフルッティトロピカルココナッツハーブ
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 691 mg/L · 691mg/L at 20℃
JECFA Number: 210 · 210
主な用途: フレーバーそして香料
InChI: 1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
InChIKey: DIRDKDDFAMNBNY-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)OC(C)C
LogP: 3.3 at · 3.3 at 35℃
EPAの化学物質情報: 2 · Isopropyl 2-methylbutyrate (66576-71-4)

化学的性質

化学的特性Isopropyl 2-methylbutyrate has a fruity, sweet, green, oily, ethereal, tropical odor with a pineapple nuance.

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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1700 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Butanoic acid, 2-methyl-, 1-methylethyl ester

Butanoic acid, 2-methyl-, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl-, 1-methylethyl 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)

REACH registered substance: Isopropyl 2-methylbutyrate (EC: 266-411-4)

Butanoic acid, 2-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3272 3/PG 3
hs_code: 29155090
risk_code: 10
消防法: 危-4-2-III
safety_code: 24/25
hazard_class: 3.2
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 LocationsExtracellular

用途と製造

U.S. Production2023: 8,415,287 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 13 consumer products that contain Isopropyl 2-methylbutyrate 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 Information · 2 件

All Other Chemical Product and Preparation Manufacturing

Butanoic acid, 2-methyl-, 1-methylethyl ester: ACTIVE

応用分野

天然物の起源Reported found in Concord grape and strawberry fruit

上流・下流製品情報

上流原料

Isopropyl 2-chloroisobutyrate イソプロピルチグレ-トブタン carbon monoxide イソプロピルアルコールチグリン酸

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]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [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]

2-メチルブタン酸イソプロピル

基本情報

概要