기본 정보
- 표준 SMILES
CCOC(=O)CC(=O)c1ccccc1- InChIKey
GKKZMYDNDDMXSE-UHFFFAOYSA-N- 분자식
- C11H12O3
- 평균 분자량
- 192.21 g/mol
- 단동위원소 질량
- 192.07864424
개요
Ethyl 3-oxo-3-phenylpropanoate is an aromatic ketone.
이름 및 식별자
- 우선 이름
- Ethyl benzoylacetate
- IUPAC
- ethyl 3-oxo-3-phenylpropanoate
- 현지명
- 벤조일아세트산에틸에스테르
- 영어명
- Ethyl benzoylacetate
- 분자식
- C11H12O3
- 분자량
- 192.21
이름 및 동의어
ETHYL BENZOYLACETATE94-02-0Ethyl benzoyl acetateBenzoylacetic acid ethyl esterAcetic acid, benzoyl-, ethyl esterBenzenepropanoic acid, beta-oxo-, ethyl esterFEMA No. 2423DTXSID4047094K8CHJ4MKM0NSC-6774NSC-227214DTXCID2027094
이름 더 보기
벤조일아세트산에틸에스테르에틸벤조일아세테이트에틸 벤조일아세테이트FEMA 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
데이터베이스 식별자
- CAS
94-02-0- PubChem CID
- 7170
- DTXSID
DTXSID4047094- ChEMBL
CHEMBL3182719- ChEBI
CHEBI:173927- UNII
- K8CHJ4MKM0
- EC Number
- 202-295-3
- Nikkaji
- J60.326K
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 205
실험 및 물리화학적 성질
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
Physical Description
Liquid with a pleasant odor; Turns yellow from light and air; [Merck Index] Colorless or yellow liquid; [Alfa Aesar MSDS]
Liquid
colourless to light yellow liquid with a brandy-like, woody, cherry, phenolic odour
물리화학적 성질
- 녹는점
- 0 °C · <0 °C
- 끓는 점
- 265 · 265-270 °C (lit.)
- 밀도
- 1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
- 증기 밀도
- 6.6 · 6.6 (vs air)
- 증기압
- 1 hPa · 1 hPa (108 °C)
- FEMA
- 2423 · 2423 | ETHYL BENZOYLACETATE
- 굴절률
- 20 · n20/D 1.52(lit.)
- 인화점
- 147 °F · 147 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 알코올: 혼합 가능
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.85 · 9.85±0.23(Predicted)
- 색상
- 갈색
- 냄새
- 100 %에서 · 100.00%에서. 프루티 체리 나프틸 산사나무속 커민 페놀릭 아몬드 매콤한 우디 마라스키노 체리
- 냄새 유형
- 과일 같은
- 수용성
- 불용성
- Merck
- 14 · 14,3767
- JECFA Number
- 834 · 834
- BRN
- 389944 · 389944
- Dielectric constant
- 12.8 · 12.8(20℃)
- 화장품 원료 기능
- 향수
- InChI
- 1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- InChIKey
- GKKZMYDNDDMXSE-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)c1ccccc1
- LogP
- 1.87 · 1.87
- NIST
- Ethyl benzoylacetate(94-02-0)
- EPA
- Benzenepropanoic acid, .beta.-oxo-, ethyl ester (94-02-0)
화학적 성질
Ethyl benzoylacetate has a brandy-like odor and sweet, woody, cherry, phenolic-like flavor.
안전 및 규제
GHS 분류
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.
유해성 정보
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
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AF4878000
- 독성
- LD50 orally in Rabbit: > 5000 mg/kg
- HS 번호
- 29183000
- safety_code
- 24/25
- 위험 등급
- IRRITANT
- 자연 발화 온도
- 375 °C DIN 51794
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
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
응용 분야
용도Ethyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
일반 설명Ethyl 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.
제조 방법
By condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.
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