Ethyl 3-mercaptopropionate (HCID 21625)

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 Å²
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 · 2건

75.00 to 76.00 °C. @ 10.00 mm Hg

162 °C

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
인화점: 72 °C · 72°C
물리적 상태: 액체
산도 계수 (pKa): 9.72 · 9.72±0.10(Predicted)
색상: 무색~황색으로 투명하며, 보관 시 어두워질 수 있음
냄새: 0.1 % · 프로필렌 글리콜 중 0.10%. 동물 여우 같은 과일 포도 스컹크
냄새 유형: 유황의
JECFA Number: 553 · 553
안정성: 안정적인. 타기 쉬운. 강한 산화제, 강한 염기와 호환되지 않습니다.
LogP: 1.4 · 1.40
NIST: 3 · Propanoic acid, 3-mercapto-, ethyl ester(5466-06-8)
EPA: 3 · Ethyl 3-mercaptopropionate (5466-06-8)

화학적 성질

Ethyl 3-mercaptopropionate has a skunk, meaty odor.

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 2건

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 · 3건

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 · 2건

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).