基本情報
- CAS
539-90-2- 標準SMILES
CCCC(=O)OCC(C)C- InChIKey
RGFNRWTWDWVHDD-UHFFFAOYSA-N- 分子式
- C8H16O2
- 平均分子量
- 144.21 g/mol
- 単同位体質量
- 144.11502975
概要
Isobutyl butyrate is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It is functionally related to an isobutanol.
名称と識別子
- 優先名称
- Isobutyl butyrate
- IUPAC
- 2-methylpropyl butanoate
- 現地名
- 酪酸イソブチル
- 英語名
- Isobutyl butyrate
- 分子式
- C8H16O2
- 分子量
- 144.21
名称と別名
Isobutyl butyrate539-90-22-Methylpropyl butanoateIsobutyl n-butyrateButanoic acid, 2-methylpropyl esterIsobutyl butyrate (natural)EINECS 208-729-8UNII-827NDQ0P0WBRN 1747322827NDQ0P0Wiso-Butyl n-butyrateAI3-11267
名称をさらに表示
酪酸イソブチル酪酸(2-メチルプロピル)ブタン酸イソブチルブタン酸2-メチルプロピルイソブチルブチレ-トn-酪酸イソブチルn-酪酸イソ-ブチル酪酸2-メチルプロピルisobutyl butanoateNatural Isobutyl butyrateButanoicacid,2-methylpropylesterNSC 406938Isobutylbutyratmethyt butyrateIsobuyl Butyrate
NSC-406938ISOBUTYL BUTYRATE [FCC]DTXSID8047557CHEBI:87683FEMA 2187ISOBUTYL N-BUTYRATE [MI]4-02-00-00790 (Beilstein Handbook Reference)Isobutyl butanoic acid
データベース識別子
- CAS
539-90-2
物性
構造計算による物性
- XLogP
- 2.3
- 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
- 5
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 97.4
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl butyrate) -> IFRA transparency List
LogP2.760
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.858-0.863
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils; slightly soluble in water; insoluble in glycerol
1 ml in 8 ml 60% alcohol (in ethanol)
Boiling Point
156.90 °C. @ 760.00 mm Hg
157-158 °C
Refractive Index1.402-1.405
Physical Descriptioncolourless liquid with a sweet, fruity, apple-like, pineapple-like odour
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
Warning
H226 (100%): 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 1510 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 2-methylpropyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methylpropyl ester: Environment tier I assessment
DOT Hazard Classification
Isobutyl butyrate
Marine pollutant
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ET5020000
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156000
- risk_code
- 10-50/53-52/53
- 化審法
- (2)-779
- 消防法
- 危-4-2-III
- hazard_code
- N
- safety_code
- 16-27-36/37/39-61-60
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-methylpropyl ester: ACTIVE
応用分野
説明Isobutyl butyrate has a fruity odor reminiscent of apple or pineapple and a sweet flavor reminiscent of rum. May be prepared by esterification of butyric acid with isobutyl alcohol in the presence of concentrated H2S04; or by enzymatic action of hog pancreas on a mixture of isobutyl alcohol and butyric acid in the absence of water.
一般的な説明Isobutyl butyrate is an aliphatic ester that can be used as a food flavoring agent. It is one of the volatile flavor compounds produced in ripening bananas.
調製方法
製造方法By esterification of butyric acid with isobutyl alcohol in the presence of concentrated H2SO4, or by enzymatic action of hog pancreas on a mixture of isobutyl alcohol and butyric acid in the absence of water.
上流・下流製品情報
上流原料
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