3-메르캅토프로피온산메틸
Methyl 3-mercaptopropionate
기본 정보
- CAS
2935-90-2- 표준 SMILES
COC(=O)CCS- InChIKey
LDTLDBDUBGAEDT-UHFFFAOYSA-N- 분자식
- C4H8O2S
- 평균 분자량
- 120.17 g/mol
- 단동위원소 질량
- 120.0245005
개요
structure in first source
이름 및 식별자
- 우선 이름
- Methyl 3-mercaptopropionate
- IUPAC
- methyl 3-sulfanylpropanoate
- 현지명
- 3-메르캅토프로피온산메틸
- 영어명
- Methyl 3-mercaptopropionate
- 분자식
- C4H8O2S
- 분자량
- 120.17
이름 및 동의어
METHYL 3-MERCAPTOPROPIONATE2935-90-23-Mercaptopropionic acid methyl esterPropanoic acid, 3-mercapto-, methyl estermethyl-3-mercaptopropionateMethyl mercaptopropionatePropionic acid, 3-mercapto-, methyl esterDTXSID6027509V920F0BCRZMethyl beta-mercaptopropionateNSC-137814DTXCID307509
이름 더 보기
3-메르캅토프로피온산메틸MercaptomethylMethyl 3-thiopropanoateMethyl 3-mercaptoproZavegepant Impurity 61Methyl 3-MercaptopropionMethyl 3-mercaptopropiote
RefChem:815540220-912-4methyl 3-mercaptopropanoateMethyl 3-sulfanylpropanoateMFCD00004895Methyl .beta.-mercaptopropionate3-mercapto-propionic acid methyl esterHSDB 5905
데이터베이스 식별자
- CAS
2935-90-2- PubChem CID
- 18050
- DTXSID
DTXSID6027509- ChEMBL
CHEMBL3188420- UNII
- V920F0BCRZ
- EC Number
- 220-912-4
- Nikkaji
- J34.910K
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 27.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 62.7
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesOptical coefficient
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Liquid
Colorless liquid with a stench; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 38 °C · 38 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
- 끓는 점
- 54 · 54-55 °C/14 mmHg (lit.)
- 밀도
- 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.464(lit.)
- 인화점
- 140 °F · 140 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- soluble in Chloroform, Ethyl Acetate
- 산도 계수 (pKa)
- 9.17 · 9.17±0.25(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색의
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 5.3% (5 of 94) of reports.
Danger
H226 (47.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P320, P321, P330, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 94 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 3-mercapto-, methyl ester
Propanoic acid, 3-mercapto-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12448
Methyl-3-mercaptopropionate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryCauses tremor, convulsions, and dyspnea in inhalation lethal-concentration studies of rats; [RTECS] Toxic by inhalation and ingestion; A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (47.9%)
독성 정보
Adverse Effects
화학 및 산업
용도 및 제조
U.S. Production2023: 1,000,000 - <8,500,000 lb
Industry UsesSoil amendments (fertilizers)
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Propanoic acid, 3-mercapto-, methyl ester: ACTIVE
응용 분야
개요Methyl 3-mercaptopropionate is a thiol compound that can be used as a photochemical functionalisation reagent. For example, it enables photochemical functionalisation of 1,4-polymyrcene compounds via the reversibility of thiol-alkene reactions. It is also frequently employed as a spectroscopic probe molecule in molecular dynamics studies.
용도Methyl 3-Mercaptopropionate is used in the synthesis of thioisoindolinones.
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