基本情報
- CAS
2308-18-1- 標準SMILES
CC(=O)CC(=O)OCCC(C)C- InChIKey
XHRGPLDMNNGHCX-UHFFFAOYSA-N- 分子式
- C9H16O3
- 平均分子量
- 172.22 g/mol
- 単同位体質量
- 172.10994437
概要
3-Methylbutyl 3-oxobutanoate is an oxo carboxylic acid.
名称と識別子
- 優先名称
- Isoamyl acetoacetate
- IUPAC
- 3-methylbutyl 3-oxobutanoate
- 現地名
- アセト酢酸 イソアミル
- 英語名
- Acetoacetic acid isoamyl ester
- 分子式
- C9H16O3
- 分子量
- 172.22
名称と別名
Isoamyl acetoacetateAcetoacetic acid isoamyl ester3-Methylbutyl 3-oxobutanoateIsopentyl 3-oxobutanoateIsopentyl acetoacetateIsoamyl acetylacetateIsoamyl beta-ketobutyrateButanoic acid, 3-oxo-, 3-methylbutyl ester3-Methylbutyl acetoacetateIsopentyl beta-ketobutyrateAcetoacetic acid, isopentyl esterFEMA No. 3551
名称をさらに表示
アセト酢酸 イソアミルアセト酢酸3-メチルブチルアセト酢酸イソアミルアセト酢酸イソペンチル3-オキソブタン酸3-メチルブチルイソアミルアセトアセテ-トアセト酢酸イソアミル>97%アセト酢酸イソアミルエステルIsoamyl Acetoacetate >Isopentyl 3-oxobutanoate3-ketobutyric acid isoamyl esterAcetoacetic acid isopentyl ester3-oxo-butanoicaci3-methylbutylester
3-Methylbutyl beta-ketobutyrateUNII-4QVH533ZIY4QVH533ZIYEINECS 218-991-5Isoamyl .beta.-ketobutyrateIsopentyl .beta.-ketobutyrateDTXSID80177648ISOAMYL ACETOACETATE [FHFI]
データベース識別子
物性
構造計算による物性
- XLogP
- 1.6
- 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
- 6
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 161
実験および物理化学的性質
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.954 (10 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point
89.00 to 91.00 °C. @ 6.00 mm Hg
222-224 °C
Refractive Index1.426-1.433
Physical Descriptioncolourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour
物理化学的性質
- 沸点
- 218 °C · 218°C
- 比重(密度)
- 0 · 0,97 g/cm3
- 屈折率
- 20 · n20/D 1.429(lit.)
- FEMA
- 3551 · 3551 | ISOAMYL ACETOACETATE
- 闪点
- 101 °C · 101°C
- 貯蔵温度
- Refrigerator, under inert atmosphere
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
H315 (100%): 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 89 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 3-methylbutyl ester
Butanoic acid, 3-oxo-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-oxo-, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- hs_code
- 2915.39.9000
- risk_code
- 36/37/38
- 化審法
- (2)-1505
- 消防法
- 危-4-3-III
- safety_code
- 26-36/37/39
化学と産業
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
用途有機合成原料。香料材料。
説明Isoamyl acetoacetate has an ethereal, sweet, winey odor and a green-apple flavor. May be prepared by transesterification of ethyl acetylacetate with isoamyl alcohol in the presence of sodium.
使用ACETOACETIC ACID ISOAMYL ESTER is a synthetic flavoring agent that is a stable, colorless liquid of light green leaf-fruity odor. It should be stored in glass or tin containers. It is used in currant and berry flavors for applications in beverages, candy, and ice cream at 5–15 ppm. Finds some use in flavor compositions, mainly in apple and fruity flavor types. Concentration up to 25 ppm in the finished product (mostly candy).
調製方法
製造方法By transesterification of ethyl acetylacetate with isoamyl alcohol in the presence of sodium.
上流・下流製品情報
上流原料
サプライヤー41 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]
関連反応
3 件
化合物ノート
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