CAS 695-95-4 Methyl 3-oxocyclobutane-1-carboxylate (HCID 13992367)

基本情報

CAS: 695-95-4
標準SMILES: COC(=O)C1CC(=O)C1
InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N
分子式: C6H8O3
平均分子量: 128.13 g/mol
単同位体質量: 128.04734412

名称と識別子

優先名称: Methyl 3-oxocyclobutane-1-carboxylate
IUPAC: methyl 3-oxocyclobutane-1-carboxylate
現地名: 3-オキソシクロブタンカルボン酸メチル
英語名: Methyl 3-oxocyclobutanecarboxylate
分子式: C6H8O3
分子量: 128.13

名称と別名

695-95-4methyl 3-oxocyclobutane-1-carboxylateDTXSID00553889RefChem:815626DTXCID80504672813-718-1METHYL 3-OXOCYCLOBUTANECARBOXYLATEMethyl 3-oxo-cyclobutanecarboxylateMFCD00604222C6H8O33-Oxocyclobutanecarboxylic acid methyl ester3-METHOXYCARBONYLCYCLOBUTANONE

名称をさらに表示

3-オキソシクロブタンカルボン酸メチルMethyl oxetane-3-carboxylate3-Oxo-cyclobutanecarboxylic acid methyl esterCarboplatin 10Methyl 3-oxo-cyclobutanec...Methyl 3-oxocyclobutan-1-carboxylate

CYCLOBUTANECARBOXYLIC ACID, 3-OXO-, METHYL ESTEREN300-104282Methyl 3-oxo-cyclobutanecarboxylate;Cyclobutanecarboxylic acid, 3-oxo-, methyl esterCarboplatin Impurity 28methyl 3-oxidanylidenecyclobutane-1-carboxylateSCHEMBL872959Methyl3-oxocyclobutanecarboxylateSTL5564

データベース識別子

CAS: 695-95-4
PubChem CID: 13992367
DTXSID: DTXSID00553889
EC Number: 813-718-1
Nikkaji: J583.069I

物性

構造計算による物性

XLogP: -0.5
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: 9
形式電荷: 0
複雑度: 142

物理化学的性質

沸点: 188 · 188.0±33.0 °C(Predicted)
比重(密度): 1.219 g/ml · 1.219g/ml
貯蔵温度: 2 · 2-8°C
外見: liquid
色: Colourless
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3
InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CC(=O)C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H227 (66.7%): Combustible liquid [Warning Flammable liquids]

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

Aggregated GHS information provided per 3 reports by companies from 2 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. 4 (66.7%)

安全データ

hs_code: 2918300090

化学と産業

応用分野 · 1 件

使用Methyl 3-oxocyclobutanecarboxylate can be used as an intermediate for the synthesis of various pharmaceutical compounds. It is used for the preparation of novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders.