ベンゾイル酢酸エチル
Ethyl benzoylacetate
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基本情報
- CAS
94-02-0- 標準SMILES
CCOC(=O)CC(=O)c1ccccc1- InChIKey
GKKZMYDNDDMXSE-UHFFFAOYSA-N- 分子式
- C11H12O3
- 平均分子量
- 192.21 g/mol
- 単同位体質量
- 192.07864424
概要
Ethyl 3-oxo-3-phenylpropanoate is an aromatic ketone.
名称と識別子
- 優先名称
- Ethyl benzoylacetate
- IUPAC
- ethyl 3-oxo-3-phenylpropanoate
- 現地名
- ベンゾイル酢酸エチル
- 英語名
- Ethyl benzoylacetate
- 分子式
- C11H12O3
- 分子量
- 192.21
名称と別名
ETHYL BENZOYLACETATE94-02-0Ethyl benzoyl acetateBenzoylacetic acid ethyl esterAcetic acid, benzoyl-, ethyl esterBenzenepropanoic acid, beta-oxo-, ethyl esterFEMA No. 2423DTXSID4047094K8CHJ4MKM0NSC-6774NSC-227214DTXCID2027094
名称をさらに表示
ベンゾイル酢酸エチルベンゾイル酢酸エチルエステルエチルベンゾイルアセテ-ト3-オキソ-3-フェニルプロピオン酸エチルベンゾイル酢酸 エチルFEMA 2423AKOS 92622AKOS BBS-00004233Ethylbenzoylacetatthyl benzoylacetate
RefChem:1085027202-295-3Ethyl 3-oxo-3-phenylpropanoateEthyl beta-oxobenzenepropanoateBenzoylacetic acid, ethyl esterEthyl 3-oxo-3-phenylpropionateEthyl 3-phenyl-3-oxopropanoateMFCD00009196
データベース識別子
- CAS
94-02-0- PubChem CID
- 7170
- DTXSID
DTXSID4047094- ChEMBL
CHEMBL3182719- ChEBI
CHEBI:173927- UNII
- K8CHJ4MKM0
- EC Number
- 202-295-3
- Nikkaji
- J60.326K
物性
構造計算による物性補完中
- XLogP
- 1.9
- 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
- 14
- 形式電荷
- 0
- 複雑度
- 205
実験および物理化学的性質
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl benzoylacetate) -> IFRA transparency List
LogP
1.87
1.87
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.107-1.120
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
265.00 to 270.00 °C. @ 760.00 mm Hg
147 °C (11 mm Hg)
Melting Point< 0 °C
Refractive Index1.524-1.533
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
This chemical does not meet GHS hazard criteria for 98.2% (107 of 109) of all reports.
Not Classified
Aggregated GHS information provided per 109 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanoic acid, .beta.-oxo-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 19-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33015
Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AF4878000
- 毒性
- LD50 orally in Rabbit: > 5000 mg/kg
- hs_code
- 29183000
- 化審法
- (3)-1282, (3)-1708, (3)-1743
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- hazard_class
- IRRITANT
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid, .beta.-oxo-, ethyl ester: ACTIVE
応用分野
使用Ethyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
一般的な説明Ethyl benzoylacetate is an ester. It undergoes microbial reduction by bakers′ yeast (Saccharomyces cerevisiae), Beauveria sulfurescens or Geotrichum candidum to afford ethyl (S)-3-hydroxy-3-phenylpropionate. It undergoes Claisen condensation reaction with malononitrile to afford 2-cyano-5-phenyl-3,5-dioxopentanonitrile which on cyclization followed by coupling with diazonium salts yields azo derivatives.
調製方法
製造方法By condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.
上流・下流製品情報
上流原料
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