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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 148
실험 및 물리화학적 성질
LogP
2.73
2.73
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
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
Physical Description
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
Colourless, somewhat oily liquid, sweet, fruity, honey-like odour
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
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(수용성), DMSO(약간 용해됨), 메탄올
- 물리적 상태
- 기름
- 색상
- 무색
- Specific Gravity
- 1.013 · 1.013
- 냄새
- 100 %에서 · 100.00%에서. 히아신스 로즈 허니 프루티 럼
- 냄새 유형
- 꽃향기
- 생물학적 소스
- synthetic
- 수용성
- 25 · 25 ºC에서 <0.1g/100mL
- JECFA Number
- 644 · 644
- BRN
- 1910432 · 1910432
- 주요 응용
- 향료 및 향
- InChI
- 1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- InChIKey
- JAGZUIGGHGTFHO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCc1ccccc1
- LogP
- 2.79 · 2.79
- NIST
- Benzenepropanoic acid, ethyl ester(2021-28-5)
- EPA
- 3 · Ethyl 3-phenylpropionate (2021-28-5)
화학적 성질
Ethyl 3-phenylpropionate has an ethereal, rum, fruity, floral odor.
안전 및 규제
GHS 분류
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.
유해성 정보
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
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.
안전 및 보호
First Aid
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
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)
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
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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