모노메틸말로네이트

3-Methoxy-3-oxopropanoic acid

HCID 538366

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16695-14-0
표준 SMILES: COC(=O)CC(=O)O
InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N
분자식: C4H6O4
평균 분자량: 118.09 g/mol
단동위원소 질량: 118.02660867

이름 및 식별자

우선 이름: 3-Methoxy-3-oxopropanoic acid
IUPAC: 3-methoxy-3-oxopropanoic acid
현지명: 모노메틸말로네이트
영어명: Monomethyl malonate
분자식: C4H6O4
분자량: 118.09

이름 및 동의어

3-Methoxy-3-oxopropanoic acid16695-14-0DTXSID401347001RefChem:503105DTXCID30202919681-348-6Methyl hydrogen malonatePropanedioic acid 1-methyl esterMFCD006677963-Methoxy-3-oxo-propanoic acidMethylhydrogenmalonateSCHEMBL180823

이름 더 보기

모노메틸말로네이트3-methoxy-3-oxopropanoateAURORA KA-64641-Methyl malonatemonmethyl malonateMonomethyl malonate3-Methoxy-3-oxopropanoicaci(Methoxycarbonyl)acetic acidMethyl hydrogen malonate, 96%

SCHEMBL4105014SCHEMBL7343337Monomethyl malonate, AldrichCPR3-Methoxy-3-oxopropanoic acid #CHEBI:184595AKOS006222785CS-W007829FP32631

데이터베이스 식별자

CAS: 16695-14-0
PubChem CID: 538366
DTXSID: DTXSID401347001
ChEBI: CHEBI:184595
EC Number: 681-348-6
Nikkaji: J128.504A

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 107

물리화학적 성질

끓는 점: 232 ℃ · 232℃
밀도: 1.128 · 1.128
굴절률: 1.428 · 1.428
인화점: 104 ℃ · 104℃
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 2.83 · 2.83±0.32(Predicted)
InChI: 1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N
SMILES: COC(=O)CC(O)=O

화학적 성질

Clear Liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

안전 데이터

wgk: WGK 3
HS 번호: 29161900
risk_code: 36/37/38
safety_code: 26-37
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Lactonization of olefins with monomethyl ester of malonic acid and ceric ammonium nitrate was carried out in acetic acid and in acetonitrile under simple mechanical stirring or ultrasound irradiation. Lactonization of olefins with CAN and monomethyl ester of malonic acid under ultrasound irradiation shows an acceleration with respect to the analogous mechanically stirred reaction.