3-Methoxy-2-methyl-3-oxopropanoic acid

HCID 300693CAS 3097-74-3

基本情報

標準SMILES: COC(=O)C(C)C(=O)O
InChIKey: LROWQPBZDXWPJW-UHFFFAOYSA-N
分子式: C5H8O4
平均分子量: 132.11 g/mol
単同位体質量: 132.04225874

名称と識別子

優先名称: 3-Methoxy-2-methyl-3-oxopropanoic acid
IUPAC: 3-methoxy-2-methyl-3-oxopropanoic acid
英語名: 3-Methoxy-2-methyl-3-oxopropanoic acid
分子式: C5H8O4
分子量: 132.11

名称と別名

3-methoxy-2-methyl-3-oxopropanoic acidDTXSID10306363RefChem:503070DTXCID00257491830-780-53097-74-32-Methyl-malonic acid monomethyl esterMFCD00154582Propanedioic acid, 2-methyl-, 1-methyl esterNSC175885methoxycarbonyl propanoic acidSCHEMBL225761

名称をさらに表示

SCHEMBL4440882methyl malonic acid methyl esterSCHEMBL18554640LROWQPBZDXWPJW-UHFFFAOYSA-NDAA097743-methoxy-2-methyl-3-oxopropanoate3-methoxy-2-methyl-3-oxopropanoicacidAKOS006381623

データベース識別子

CAS: 3097-74-3
PubChem CID: 300693
DTXSID: DTXSID10306363
EC Number: 830-780-5
Nikkaji: J464.795E、J794.565E

物性

構造計算による物性

XLogP: 0.4
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 129

物理化学的性質

沸点: 131 °C · 131 °C(Press: 16 Torr)
比重(密度): 1.029 g/cm3 · 1.029 g/cm3(Temp: 17.5 °C)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.87 · 2.87±0.34(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

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