4-オキソシクロヘキサンカルボン酸メチル

Methyl 4-oxocyclohexanecarboxylate

HCID 226643CAS 6297-22-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C1CCC(=O)CC1
InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
分子式: C8H12O3
平均分子量: 156.18 g/mol
単同位体質量: 156.07864424

名称と識別子

優先名称: Methyl 4-oxocyclohexanecarboxylate
IUPAC: methyl 4-oxocyclohexane-1-carboxylate
現地名: 4-オキソシクロヘキサンカルボン酸メチル
英語名: Methyl 4-ketocyclohexanecarboxylate
分子式: C8H12O3
分子量: 156.18

名称と別名

methyl 4-oxocyclohexanecarboxylate6297-22-9DTXSID50280517RefChem:157647DTXCID60231671InChI=1/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1Hmethyl 4-oxocyclohexane-1-carboxylateMETHYL 4-KETOCYCLOHEXANECARBOXYLATE4-Oxo-cyclohexanecarboxylic acid methyl esterMFCD00270324cyclohexanecarboxylic acid, 4-oxo-, methyl esterMethyl cyclohexanone-4-carboxylate

名称をさらに表示

4-オキソシクロヘキサンカルボン酸メチル4-オキソシクロヘキサン-1-カルボン酸メチルメチル 4-オキソシクロヘキサン-1-カルボキシラート4-carbomethoxycyclohexanoneMethyl 4-cyclohexanonecarboxylatemethyl 4-oxocyclohexancarboxylate4-CYCLOHEXANE CARBOXYLIC ACID METHYL ESTERCyclohexanecarboxylic acid, 4-oxo-, methyl este

methyl4-oxocyclohexanecarboxylatemethyl 4-ketocyclohexane carboxylateCS-W005848PB431904-oxo-cyclohexane-1-carboxylic acid methyl ester4-(Methoxycarbonyl)cyclohexanone4-oxo-Cyclohexanecarboxylic Acid Methyl Ester; 4-(Methoxycarbonyl)cyclohexanone; Methyl 4-Ketocyclohexanecarboxylate; Methyl cyclohexanone-4-carboxylate; NSC 17321;NSC 17321

データベース識別子

CAS: 6297-22-9
PubChem CID: 226643
DTXSID: DTXSID50280517
EC Number: 613-123-5
Nikkaji: J22.828A

物性

構造計算による物性

XLogP: 0.3
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: 11
形式電荷: 0
複雑度: 164

物理化学的性質

沸点: 96 · 96-97 °C(Press: 8.0 Torr)
比重(密度): 1.11 g/ml · 1.11g/ml
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Chloroform, Methanol
外見: Oil
色: Clear Colourless
InChI: InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3
InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCC(=O)CC1

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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.

危険有害性情報

Regulatory InformationChemical: Cyclohexanecarboxylic acid, 4-oxo-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

hs_code: 2918300090

化学と産業

応用分野

使用Methyl 4-Oxocyclohexanecarboxylate is an intermediate for preparation of imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for treatment of sleep disorders.