Ethyl 3-mercaptopropionate
기본 정보
- CAS
5466-06-8- 표준 SMILES
CCOC(=O)CCS- InChIKey
CJQWLNNCQIHKHP-UHFFFAOYSA-N- 분자식
- C5H10O2S
- 평균 분자량
- 134.2 g/mol
- 단동위원소 질량
- 134.04015073
개요
Ethyl 3-mercaptopropanoic acid is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Ethyl 3-mercaptopropionate
- IUPAC
- ethyl 3-sulfanylpropanoate
- 영어명
- Ethyl 3-mercaptopropionate
- 분자식
- C5H10O2S
- 분자량
- 134.2
이름 및 동의어
ETHYL 3-MERCAPTOPROPIONATE5466-06-8Ethyl 3-mercaptopropanoate3-Mercaptopropanoic acid ethyl esterPropanoic acid, 3-mercapto-, ethyl esterEthyl beta-mercaptopropionatePropionic acid, 3-mercapto-, ethyl esterFEMA No. 367722GQZ8P70DNSC-25754DTXSID7063922RefChem:595003
이름 더 보기
FEMA 36775466/6/8 0:00:003-sulfanylpropanoateEthyl-3-thiopropionateEthyl 3-MercaptopropioteEthyl β-mercaptopropionate
DTXCID0041771226-771-5Ethyl 3-sulfanylpropanoate3-Mercaptopropionic Acid Ethyl EsterMFCD00004896Ethyl 3-mercaptopropanoic acidEthyl .beta.-mercaptopropionateEthyl 3-thiopropionate
데이터베이스 식별자
- CAS
5466-06-8- PubChem CID
- 21625
- DTXSID
DTXSID7063922- ChEMBL
CHEMBL3234723- ChEBI
CHEBI:173554- UNII
- 22GQZ8P70D
- EC Number
- 226-771-5
- Nikkaji
- J101.168E
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 27.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 72.8
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Sulfur Compounds
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Densitydensity: 1.054
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
75.00 to 76.00 °C. @ 10.00 mm Hg
162 °C
Refractive Index1.454-1.460
Physical Description
Liquid; [Sigma-Aldrich MSDS]
clear liquid
물리화학적 성질
- 끓는 점
- 75 · 75-76 °C/10 mmHg(lit.)
- 밀도
- 1.059 g/mL · 1.059 g/mL at 20 °C(lit.)
- 굴절률
- 20 · n20/D 1.457(lit.)
- FEMA
- 3677 · 3677 | ETHYL 3-MERCAPTOPROPIONATE
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (11 of 1442) of reports.
Warning
H315 (99.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1442 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 3-mercapto-, ethyl ester
Propanoic acid, 3-mercapto-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See Methyl 3-mercaptopropionate.
Hazard Classes and CategoriesSkin Irrit. 2 (99.2%)
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 29309090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 3-mercapto-, ethyl ester: ACTIVE
응용 분야
출처Reported found in Vitis labrusca and mountain papaya (C. pubescens).
용도Ethyl 3-Mercaptopropanoate is a useful synthetic intermediate. It can be used to prepare acylaminobutyldecahydroisoquinolines with HIV protease-inhibiting activities. It can also be used to prepare new anti-MRSA cephalosporins (cephalosporins C zinc salt, C258750).
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