메틸2-옥소아세테이트

Acetic acid, 2-oxo-, methyl ester

HCID 70205CAS 922-68-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C=O
InChIKey: KFKXSMSQHIOMSO-UHFFFAOYSA-N
분자식: C3H4O3
평균 분자량: 88.06 g/mol
단동위원소 질량: 88.01604399

이름 및 식별자

우선 이름: Acetic acid, 2-oxo-, methyl ester
IUPAC: methyl 2-oxoacetate
현지명: 메틸2-옥소아세테이트
영어명: Methyl 2-oxoacetate
분자식: C3H4O3
분자량: 88.06

이름 및 동의어

Methyl glyoxylateMethyl oxoacetateGlyoxylic acid, methyl esterGlyoxylic acid methyl esterAcetic acid, 2-oxo-, methyl esterEINECS 213-084-0DTXSID1052614RefChem:316524DTXCID5031187213-084-0KFKXSMSQHIOMSO-UHFFFAOYSA-Nmethyl 2-oxoacetate

이름 더 보기

메틸2-옥소아세테이트GAMEmethyl 2-oxoethanoateoxo-aceticacimethylester

922-68-9Acetic acid, oxo-, methyl esterMethyl oxoethanoateOxoacetic Acid Methyl EsterMFCD000440082-Oxo-acetic Acid Methyl Estermethyl glyoxalateMethyl oxoacetate #

데이터베이스 식별자

CAS: 922-68-9
PubChem CID: 70205
DTXSID: DTXSID1052614
UNII: A4JUE6B29X
EC Number: 213-084-0
Nikkaji: J298.481D

물성

구조 계산 물성

XLogP: 0
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 66.4

물리화학적 성질

녹는점: 40 · 40-42°C
끓는 점: 102.98 °C · 102.98°C (rough estimate)
밀도: 1.2076 · 1.2076 (rough estimate)
굴절률: 1.372 · 1.3720 (estimate)
용해도: 2 O; · sol H2O; sol most organic solvents, e.g. ether, CH2Cl2, THF, acetone, etc.
InChI: InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3
InChIKey: KFKXSMSQHIOMSO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C=O
NIST: Methyl glyoxylate(922-68-9)
EPA: Acetic acid, oxo-, methyl ester (922-68-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (50%)

안전 데이터

tsca: TSCA listed
risk_code: 36/37/38
safety_code: 26-36/37/39
기존화학 물질: KE-24655

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-oxo-, methyl ester: INACTIVE

응용 분야

용도Methyl Glyoxylate is a useful compound for preparation of pyridine and quinoline derivatives.

일반 설명Methyl Glyoxylate is a two-carbon synthon utilized in electrocyclic processes (Diels-Alder reaction, ene reactions), various condensations (Mannich, aldol, Wittig, Prins, acyloin), carbinolamine formation, and Friedel-Crafts reactions.

제조 방법 · 1건

Preparative Methods of Methyl 2-oxoacetate: efficient methods include oxidative cleavage of tartrate diesters, ozonolysis of maleate/fumarate derivatives, exchange reaction between appropriate dialkoxyacetate and glyoxylic acid, and NaOAc-catalyzed elimination of nitrite ion from nitrate esters.[1]