3-フェニルプロピオン酸エチル
Ethyl 3-phenylpropionate
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基本情報
- CAS
2021-28-5- 標準SMILES
CCOC(=O)CCc1ccccc1- InChIKey
JAGZUIGGHGTFHO-UHFFFAOYSA-N- 分子式
- C11H14O2
- 平均分子量
- 178.23 g/mol
- 単同位体質量
- 178.09937969
概要
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Ethyl 3-phenylpropionate
- IUPAC
- ethyl 3-phenylpropanoate
- 現地名
- 3-フェニルプロピオン酸エチル
- 英語名
- Ethyl 3-phenylpropionate
- 分子式
- C11H14O2
- 分子量
- 178.23
名称と別名
Ethyl 3-phenylpropionateEthyl 3-phenylpropanoate2021-28-5Ethyl hydrocinnamateBenzenepropanoic acid, ethyl ester3-Phenylpropionic Acid Ethyl EsterHydrocinnamic acid, ethyl esterETHYL BENZENEPROPANOATEEthylhydrocinnamoateEthylphenyl propanoateFEMA No. 2455DTXSID9047095
名称をさらに表示
3-フェニルプロピオン酸エチルヒドロけい皮酸エチルベンゼンプロパン酸エチルベンゼンプロピオン酸エチル3-フェニルプロパン酸エチルエチル 3フェニルプロピオネ-トヒドロけい皮酸エチルエステル3-フェニルプロピオン酸エチル, 98+%ETHYL DIHYDROCINNAMATEFEMA 24553-Ethyl phenylpropionate3- benzenepropanoateethylphenylpropionate3-phenylpentanoateRARECHEM AL BI 0160
58E9Z9V64DNSC-126040UNII-58E9Z9V64DEINECS 217-966-6ethyl beta-phenylpropionateNSC 126040AI3-11591DTXCID7027095
データベース識別子
- CAS
2021-28-5- PubChem CID
- 16237
- DTXSID
DTXSID9047095- ChEMBL
CHEMBL2252095- ChEBI
CHEBI:173833- UNII
- 58E9Z9V64D
- EC Number
- 217-966-6
- Nikkaji
- J136.534G
物性
構造計算による物性補完中
- XLogP
- 2.7
- 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
- 13
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Ethyl 3-phenylpropionate) -> IFRA transparency List
LogP
2.73
2.73
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Density1.009-1.017
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 77 °F (NTP, 1992)
0.22 mg/mL at 25 °C
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
477 °F at 760 mmHg (NTP, 1992)
247.00 to 249.00 °C. @ 760.00 mm Hg
247-249 °C
Refractive Index1.492-1.497
Physical Description
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
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 98.6% (146 of 148) of all reports.
Not Classified
Aggregated GHS information provided per 148 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanoic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThe flash point of this chemical has not been determined. but it is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
ETHYL PHENYLPROPIONATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesNot Classified
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, foam or Halon extinguisher. (NTP, 1992)
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid, ethyl ester: ACTIVE
応用分野
用途有機合成原料。
天然物の起源Reported found in rum, passion fruit, plum brandy, caja fruit (Spondias lutea L.) and checkur (Alpinia sessilis).
使用Ethyl 3-phenylpropionate is used as an active pharmaceutical ingredient intermediate. It is also used in the synthesis of pyrimidine based inhibitors of cyclin-dependant kinases.
一般的な説明Clear colorless liquid.
調製方法
製造方法By hydrogenation of the corresponding ethyl cinnamate in the presence of nickel in alcohol solution.
上流・下流製品情報
上流原料
関連反応
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