イソ酪酸イソプロピル

Isopropyl isobutyrate

HCID 12044CAS 617-50-5
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)OC(=O)C(C)C
InChIKey
WVRPFQGZHKZCEB-UHFFFAOYSA-N
分子式
C7H14O2
平均分子量
130.18 g/mol
単同位体質量
130.09937969

概要

Isopropyl isobutyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.

名称と識別子

優先名称
Isopropyl isobutyrate
IUPAC
propan-2-yl 2-methylpropanoate
現地名
イソ酪酸イソプロピル
英語名
Isobutyric acid isopropyl ester
分子式
C7H14O2
分子量
130.18

名称と別名

ISOPROPYL ISOBUTYRATE617-50-5Isopropyl 2-methylpropanoatepropan-2-yl 2-methylpropanoatePropanoic acid, 2-methyl-, 1-methylethyl esterFEMA No. 2937UNII-IB2671N3UTIB2671N3UTEINECS 210-517-5FEMA 2937DTXSID10862297ISOPROPYL ISOBUTYRATE [FHFI]
名称をさらに表示
イソ酪酸イソプロピルイソプロピル=イソブチラート2-メチルプロピオン酸イソプロピルイソプロピルイソブチレ-トISOBUTYRIC ACID ISOPiso-C3H7C(O)OCH(CH3)2lsopropyl isobutyrateIsopropyl isobutanoateIsopropylIsobutyrate>propan-2-yl 2-methylpropanoate1-Methylethyl2-methylpropanoate
UN 2406RefChem:149822Isopropyl 2-methylpropanoic acidDTXCID70811084Propan-2-yl 2-methylpropanoic acid210-517-5InChI=1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4HWVRPFQGZHKZCEB-UHFFFAOYSA-N

データベース識別子

CAS
617-50-5
PubChem CID
12044
DTXSID
DTXSID10862297
ChEBI
CHEBI:179991
UNII
IB2671N3UT
EC Number
210-517-5
Nikkaji
J45.635G

物性

構造計算による物性

XLogP
2
極性表面積
26.3 Ų
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
9

実験および物理化学的性質

Chemical ClassesFlammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.845-0.850
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

insoluble in water; soluble in most organic solvents

(in ethanol)

物理化学的性質

融点
-95.2 °C · -95.2°C (estimate)
沸点
120 °C · 120 °C
比重(密度)
0.85 · 0.85
屈折率
20 · n20/D 1.388(lit.)
FEMA
2937 · 2937 | ISOPROPYL ISOBUTYRATE
闪点
20 °C · 20 °C

化学的性質

化学的特性Isopropyl isobutyrate has an intense, fruity, ether-like odor

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 68.4% (91 of 133) of all reports.

Danger

H225 (31.6%): 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 133 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

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

Propanoic acid, 2-methyl-, 1-methylethyl ester: 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.)

DOT LabelFlammable Liquid
Fire Hazards · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

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

Health Hazards · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

· Inhalation or contact with material may irritate or burn skin and eyes.

DOT ID and Guide2406 127
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

安全と保護具

Fire FightingExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Isolation and Evacuation · 2 件

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Immediate precautionary measure

安全データ

rtecs
NQ5320000
ridadr
UN 2406
hs_code
2915.60.5000
risk_code
11
化審法
(2)-779
消防法
危-4-1-II

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 2 件

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 4 件

説明Isopropyl isobutyrate has an intense, fruity, ether-like odor. May be prepared by boiling isobutyryl chloride and isopropyl alcohol.

天然物の起源Reported found in laurel.

使用Isopropyl Isobutyrate is a useful reactant in organic synthesis.It is also used occasionally in flavor compositions as a modifier for higher and lower alkylbutyrates in Pineapple, Apricot, Pear and in certain types of Citrus complex flavors. It is the lightest and freshest tasting of all four Propylbutyrates. The concentration of this ester in finished products will vary from 10 to 100 ppm.

一般的な説明A colorless liquid. Flash point near 30°F. Boiling point near 280°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.

調製方法

製造方法By boiling isobutyl chloride and isopropyl alcohol.

上流・下流製品情報

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