Ethyl 3-phenylpropionate

HCID 16237CAS 2021-28-5

기본 정보

표준 SMILES
CCOC(=O)CCc1ccccc1
InChIKey
JAGZUIGGHGTFHO-UHFFFAOYSA-N
분자식
C11H14O2
평균 분자량
178.23 g/mol
단동위원소 질량
178.09937969

개요

Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)

이름 및 식별자

우선 이름
Ethyl 3-phenylpropionate
IUPAC
ethyl 3-phenylpropanoate
영어명
Ethyl 3-phenylpropionate
분자식
C11H14O2
분자량
178.23

이름 및 동의어

Ethyl 3-phenylpropionateEthyl 3-phenylpropanoate2021-28-5Ethyl hydrocinnamateBenzenepropanoic acid, ethyl ester3-Phenylpropionic Acid Ethyl EsterHydrocinnamic acid, ethyl esterETHYL BENZENEPROPANOATEEthylhydrocinnamoateEthylphenyl propanoateFEMA No. 2455DTXSID9047095
이름 더 보기
ETHYL DIHYDROCINNAMATEFEMA 24553-Ethyl phenylpropionate3- benzenepropanoateethylphenylpropionate3-phenylpentanoateRARECHEM AL BI 0160
58E9Z9V64DNSC-126040UNII-58E9Z9V64DEINECS 217-966-6ethyl beta-phenylpropionateNSC 126040AI3-11591DTXCID7027095

데이터베이스 식별자

CAS
2021-28-5
PubChem CID
16237
DTXSID
DTXSID9047095
ChEMBL
CHEMBL2252095
ChEBI
CHEBI:173833
UNII
58E9Z9V64D
EC Number
217-966-6
Nikkaji
J136.534G

물성

구조 계산 물성

XLogP
2.7
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
5
무거운 원자 수
13

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Ethyl 3-phenylpropionate) -> IFRA transparency List
LogP · 2건

2.73

2.73

Food Additives · 2건

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Density1.009-1.017
Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점
122 · 122-124 °C
끓는 점
247 · 247-248 °C(lit.)
밀도
1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.494(lit.)
FEMA
2455 · 2455 | ETHYL 3-PHENYLPROPIONATE
인화점
226 °F · 226 °F

화학적 성질

Ethyl 3-phenylpropionate has an ethereal, rum, fruity, floral odor.

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

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

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, foam or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 1건

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) · 1건

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)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29163900
safety_code
23-24/25
스토리지 클래스
10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use Classification · 4건

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
응용 분야 · 3건

출처Reported found in rum, passion fruit, plum brandy, caja fruit (Spondias lutea L.) and checkur (Alpinia sessilis).

용도Ethyl 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.

일반 설명Clear colorless liquid.

제조 방법

By hydrogenation of the corresponding ethyl cinnamate in the presence of nickel in alcohol solution.

공급사50 곳

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河北创海生物科技有限公司+86-86-13131129325 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

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