기본 정보
- CAS
16215-21-7- 표준 SMILES
CCCCOC(=O)CCS- InChIKey
MGFFVSDRCRVHLC-UHFFFAOYSA-N- 분자식
- C7H14O2S
- 평균 분자량
- 162.25 g/mol
- 단동위원소 질량
- 162.07145069
이름 및 식별자
- 우선 이름
- Butyl 3-mercaptopropionate
- IUPAC
- butyl 3-sulfanylpropanoate
- 현지명
- β-메르캅토프로피온산 3-메톡시부틸
- 영어명
- Butyl 3-mercaptopropionate
- 분자식
- C7H14O2S
- 분자량
- 162.25
이름 및 동의어
Butyl 3-mercaptopropionatebutyl 3-mercaptopropanoatePropanoic acid, 3-mercapto-, butyl esterButyl mercaptopropionateDTXSID7044845UNII-XC2PI7HKOEXC2PI7HKOENSC-54830beta-Mercaptopropionic acid, butyl esterPropionic acid, 3-mercapto-, butyl esterEINECS 240-343-5NSC 54830
이름 더 보기
β-메르캅토프로피온산3-메톡시부틸BUTYLMERCAPTOPROPIONATEN-BUTYL 3-MERCAPTOPROPIONATEButyl 3-Mercaptopropionate 98%Butyl 3-mercaptopropionate,98%3-mercapto-propanoicacibutylester3-Mercaptopropanoic acid butyl ester
DTXCID5024845RefChem:122209Propionic acid, 3-mercapto-, butyl ester (8CI)240-343-516215-21-7butyl 3-sulfanylpropanoateBUTYL3-MERCAPTOPROPIONATEButyl- 3-mercaptopropionate
데이터베이스 식별자
- CAS
16215-21-7- PubChem CID
- 85335
- DTXSID
DTXSID7044845- ChEMBL
CHEMBL3186821- UNII
- XC2PI7HKOE
- EC Number
- 240-343-5
- Nikkaji
- J286.844J
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 27.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 93.6
실험 및 물리화학적 성질
Physical DescriptionLiquid
물리화학적 성질
- 끓는 점
- 101 °C12 · 101 °C12 mm Hg(lit.)
- 밀도
- 0.999 g/mL · 0.999 g/mL at 25 °C(lit.)
- 증기압
- 76.5 Pa · 76.5Pa at 25℃
- 굴절률
- 20 · n20/D 1.457(lit.)
- 인화점
- 200 °F · 200 °F
- 산도 계수 (pKa)
- 9.66 · 9.66±0.10(Predicted)
- 수용성
- 960 mg/L · 960mg/L at 22℃
- InChI
- InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3
- InChIKey
- MGFFVSDRCRVHLC-UHFFFAOYSA-N
- SMILES
- C(OCCCC)(=O)CCS
- LogP
- 3.07 at · 3.07 at 20℃
- EPA
- 3 · Propanoic acid, 3-mercapto-, butyl ester (16215-21-7)
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 487 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 3-mercapto-, butyl ester
Propanoic acid, 3-mercapto-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto-, butyl 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: 23-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/26264
Propanoic acid, 3-mercapto-, butyl ester: 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.
Hazard Classes and CategoriesAcute Tox. 4 (91.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- 2004-3-3026
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
U.S. Production2023: 49,169 lb
Consumer UsesPhotosensitive agent
Industry UsesChain transfer agent
General Manufacturing Information
Plastics Material and Resin Manufacturing
Propanoic acid, 3-mercapto-, butyl ester: ACTIVE
응용 분야
용도3MPA can be used as a ligand which can functionalize the quantum dots for the development of high luminescence light emitting diodes. It can also be used as a crosslinking monomeric unit for the preparation of thiol-acrylate based photopolymers.
일반 설명Butyl 3-mercaptopropionate (3MPA) is a monofunctional thiol that can be used as a cross-linker and chain transferring agent for controlling the molecular weight of the polymer. It can be used in the thiolene photopolymerization.
상·하류 제품 정보
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