4,4-Dimethyl-1,2-oxazolidin-3-one

HCID 642151

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 81778-07-6
標準SMILES: CC1(C)CONC1=O
InChIKey: UUXRXRHXOZHHJV-UHFFFAOYSA-N
分子式: C5H9NO2
平均分子量: 115.13 g/mol
単同位体質量: 115.06332853

名称と識別子

優先名称: 4,4-Dimethyl-1,2-oxazolidin-3-one
IUPAC: 4,4-dimethyl-1,2-oxazolidin-3-one
英語名: 4，4-dimethyl isoxazolidin-3-one
分子式: C5H9NO2
分子量: 115.13

名称と別名

81778-07-64,4-dimethyl-1,2-oxazolidin-3-one4,4-dimethyl-3-isoxazolidinoneEC 692-895-5DTXSID10348985RefChem:507373DTXCID00300057692-895-54,4-dimethylisoxazolidin-3-one3-Isoxazolidinone,4,4-dimethyl-3-isoxazolidinone, 4,4-dimethyl-MFCD21333197

名称をさらに表示

4，4-dimethyl isoxazolidin-3-one4,4-dimethyl-1,2-azolealkane-3-one

4,4-Dimethyl-isoxazolidin-3-one4-dimethyl-3-isoxazolidinoneSCHEMBL4343853SCHEMBL1562278UUXRXRHXOZHHJV-UHFFFAOYSA-NAKOS015991243AG-0019SB38868

データベース識別子

CAS: 81778-07-6
PubChem CID: 642151
DTXSID: DTXSID10348985
EC Number: 692-895-5

物性

構造計算による物性

XLogP: 0.2
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 120

物理化学的性質

比重(密度): 1.039 · 1.039±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 15.14 · 15.14±0.40(Predicted)
InChI: InChI=1S/C5H9NO2/c1-5(2)3-8-6-4(5)7/h3H2,1-2H3,(H,6,7)
InChIKey: UUXRXRHXOZHHJV-UHFFFAOYSA-N
SMILES: O1CC(C)(C)C(=O)N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.