グリオキシル酸メチル

Acetic acid, 2-oxo-, methyl ester

HCID 70205CAS 922-68-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C=O
InChIKey: KFKXSMSQHIOMSO-UHFFFAOYSA-N
分子式: C3H4O3
平均分子量: 88.06 g/mol
単同位体質量: 88.01604399

名称と識別子

優先名称: Acetic acid, 2-oxo-, methyl ester
IUPAC: methyl 2-oxoacetate
現地名: グリオキシル酸メチル
英語名: Methyl 2-oxoacetate
分子式: C3H4O3
分子量: 88.06

名称と別名

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

名称をさらに表示

グリオキサル酸メチルオキソ酢酸メチルグリオキシル酸メチル2-オキソ酢酸メチルグリオキシル酸メチルエステルN'-(ジフェニルメチル)ベンゾヒドラジドN′-(ジフェニルメチル)ベンズヒドラジドGAMEmethyl 2-oxoethanoateoxo-aceticacimethylester

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

データベース識別子

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

物性

構造計算による物性

XLogP: 0
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 6
形式電荷: 0
複雑度: 66.4

物理化学的性質

融点: 40 · 40-42°C
沸点: 102.98 °C · 102.98°C (rough estimate)
比重(密度): 1.2076 · 1.2076 (rough estimate)
屈折率: 1.372 · 1.3720 (estimate)
溶解性: 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
CAS データベース: 922 · 922-68-9(CAS DataBase Reference)
NISTの化学物質情報: Methyl glyoxylate(922-68-9)
EPAの化学物質情報: Acetic acid, oxo-, methyl ester (922-68-9)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

tsca: TSCA listed
risk_code: 36/37/38
safety_code: 26-36/37/39

化学と産業

用途と製造

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

応用分野

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

一般的な説明Methyl 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.

調製方法 · 1 件

製造方法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]