3-フェニルプロピオン酸エチル

Ethyl 3-phenylpropionate

HCID 16237CAS 2021-28-5

基本情報

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

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

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 件

2.73

2.73

Food Additives · 2 件

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Density1.009-1.017
Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
122 · 122-124 °C
沸点
247 · 247-248 °C(lit.)
比重(密度)
1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.494(lit.)
FEMA
2455 · 2455 | ETHYL 3-PHENYLPROPIONATE
闪点
226 °F · 226 °F

化学的性質

化学的特性Ethyl 3-phenylpropionate has an ethereal, rum, fruity, floral odor.

安全と法規制

GHS分類

GHS Classification · 3 件

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 · 3 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 · 1 件

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)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29163900
化審法
(3)-1730
消防法
危-4-3-III
safety_code
23-24/25

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 4 件

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 · 4 件

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.

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関連反応

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