메틸3-하이드록시프로파노에이트

Propanoic acid, 3-hydroxy-, methyl ester

HCID 80252CAS 6149-41-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)CCO
InChIKey: RVGLEPQPVDUSOJ-UHFFFAOYSA-N
분자식: C4H8O3
평균 분자량: 104.1 g/mol
단동위원소 질량: 104.04734412

개요

2-Methyl-3-hydroxypropanoate is a 3-hydroxy carboxylic acid.

이름 및 식별자

우선 이름: Propanoic acid, 3-hydroxy-, methyl ester
IUPAC: methyl 3-hydroxypropanoate
현지명: 메틸3-하이드록시프로파노에이트
영어명: Methyl 3-hydroxypropanoate
분자식: C4H8O3
분자량: 104.1

이름 및 동의어

Methyl 3-hydroxypropanoate6149-41-3Propanoic acid, 3-hydroxy-, methyl esterMethyl hydracrylateDTXSID90210454RefChem:869392DTXCID90132945817-682-8InChI=1/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1HMFCD00272293methyl 3-hydroxypropionate3-hydroxypropanoic acid methyl ester

이름 더 보기

메틸3-하이드록시프로파노에이트Methyl3-hydroxypropionateMethyl beta-hydroxypropionateMethyl gamma-hydroxypropionateMETHYL 3-HYDROXYPROPANOATE 97%3-hydroxy-propanoicacidmethylester

Hydracrylic acid, methyl estermethyl-3-hydroxypropionate3-Hydroxy-propanoic acid methyl esterHOCH2CH2C(O)OCH32-Methyl-3-hydroxypropanoateMethyl .beta.-hydroxypropionateAKOS005174176SY008913

데이터베이스 식별자

CAS: 6149-41-3
PubChem CID: 80252
DTXSID: DTXSID90210454
ChEBI: CHEBI:173366
EC Number: 817-682-8
Nikkaji: J24.770G

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 60

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 147 · 147-148 °C(Solv: benzene (71-43-2); cyclohexane (110-82-7))
끓는 점: 179 °C · 179°C (estimate)
밀도: 1.105 · 1.1050
굴절률: 1.43 · 1.4300
저장 조건: 2 · 2-8°C
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 기름
산도 계수 (pKa): 13.89 · 13.89±0.10(Predicted)
색상: 무색
InChI: InChI=1S/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1H3
InChIKey: RVGLEPQPVDUSOJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCO

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

HS 번호: 2918199890
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

일반 설명Methyl 3-hydroxypropanoate is an alkyl/ether-based PROTAC linker that can be used in the synthesis of PROTACs.PROTACs contain two different ligands connected by a linker; one is a ligand for an E3 ubiquitin ligase and the other is for the target protein. PROTACs exploit the intracellular ubiquitin-proteasome system to selectively degrade target proteins.