アセト酢酸イソブチル

Isobutyl acetoacetate

HCID 522677CAS 7779-75-1
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(=O)CC(=O)OCC(C)C
InChIKey
ZYXNLVMBIHVDRH-UHFFFAOYSA-N
分子式
C8H14O3
平均分子量
158.19 g/mol
単同位体質量
158.09429431

概要

2-Methylpropyl 3-oxobutanoate is an oxo carboxylic acid.

名称と識別子

優先名称
Isobutyl acetoacetate
IUPAC
2-methylpropyl 3-oxobutanoate
現地名
アセト酢酸イソブチル
英語名
Isobutyl acetoacetate
分子式
C8H14O3
分子量
158.2

名称と別名

Isobutyl acetoacetateIsobutyl 3-oxobutanoate2-Methylpropyl 3-oxobutanoateButanoic acid, 3-oxo-, 2-methylpropyl esterAcetoacetic acid, isobutyl esterIsobutyl 3-ketobutyrateIsobutyl 3-ketobutanoate2-Methyl-1-propyl acetoacetate5HI9DAL68ZFEMA No. 2177UNII-5HI9DAL68ZAI3-36524
名称をさらに表示
アセト酢酸イソブチルアセト酢酸2-メチルプロピル3-オキソブタン酸イソブチル3-オキソ酪酸イソブチルイソブチルアセトアセテ-ト2-メチルプロピル 3-オキソブタノアートACIBIsobutyl Acetoacetate >Isobutyl acetoacetate(IBAA)2-Methylpropyl acetoacetateACETOACETIC ACID ISOBUTYL ESTERIsobutyl acetoacetate USP/EP/BPIsobutyl Acetoacetate, 98.0%(GC)
EINECS 231-937-5DTXSID3064805ZYXNLVMBIHVDRH-UHFFFAOYSA-ISOBUTYL ACETOACETATE [FHFI]RefChem:149074DTXCID0048004231-937-5InChI=1/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

データベース識別子

CAS
7779-75-1
PubChem CID
522677
DTXSID
DTXSID3064805
ChEBI
CHEBI:173674
UNII
5HI9DAL68Z
EC Number
231-937-5
Nikkaji
J133.554E

物性

構造計算による物性

XLogP
1.2
極性表面積
43.4 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
5
重原子数
11

実験および物理化学的性質

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.97
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

insoluble in water; soluble in alcohol and oil

(in ethanol)

Boiling Point · 2 件

196.00 °C. @ 760.00 mm Hg

196 °C; 84.5 °C (11 mm Hg)

Refractive Index1.422-1.432

物理化学的性質

融点
177 · 177-179 °C(Solv: ethyl ether (60-29-7))
沸点
100 °C/22 · 100 °C/22 mmHg (lit.)
比重(密度)
0.98 g/mL · 0.98 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.424(lit.)
FEMA
2177 · 2177 | ISOBUTYL ACETOACETATE
闪点
173 °F · 173 °F

化学的性質

化学的特性Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.

Warning

H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Butanoic acid, 3-oxo-, 2-methylpropyl ester

Butanoic acid, 3-oxo-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (14.3%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
2918.30.9000
化審法
(2)-1475, (2)-1505
消防法
危-4-3-III
ストレージクラス
10 - Combustible liquids

化学と産業

用途と製造

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationButanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE

応用分野

説明Isobutyl acetoacetate has a sweet, winey, brandy-like odor and a sweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.

使用Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet

調製方法

製造方法From isobutyl acetate by heating in the presence of sodium isobutylate. Or by Claisen condensation of iso-ButyI acetate with Ethylacetate, using Sodium ethoxide catalyst.

上流・下流製品情報

下流製品

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]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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