CAS 137052-08-5 1-(Tetrahydro-2H-pyran-4-yl)ethanone (HCID 9877365)

基本情報

CAS: 137052-08-5
標準SMILES: CC(=O)C1CCOCC1
InChIKey: VNMXIOWPBADSIC-UHFFFAOYSA-N
分子式: C7H12O2
平均分子量: 128.17 g/mol
単同位体質量: 128.08372962

名称と識別子

優先名称: 1-(Tetrahydro-2H-pyran-4-yl)ethanone
IUPAC: 1-(oxan-4-yl)ethanone
現地名: 1-(テトラヒドロ-2H-ピラン-4-イル)エタノン
英語名: 1-(Tetrahydro-2H-pyran-4-yl)ethanone
分子式: C7H12O2
分子量: 128.17

名称と別名

1-(Tetrahydro-2H-pyran-4-yl)ethanone4-Acetyltetrahydro-2H-pyranDTXSID40432149RefChem:428733DTXCID40382978809-972-8947-485-3137052-08-51-(oxan-4-yl)ethan-1-one1-(oxan-4-yl)ethanone4-acetyltetrahydropyranMFCD08704647

名称をさらに表示

1-(テトラヒドロ-2H-ピラン-4-イル)エタノンACP1-(tetrahydro-2H-pyran-4-yl)ethan-1-oneFASN2ANDUFAB1MGC65095EOS-616431-(oxan-4-yL

Ethanone, 1-(tetrahydro-2H-pyran-4-yl)-1-tetrahydro-2H-pyran-4-ylethanone1-tetrahydropyran-4-ylethanone4-acetyltetrahydro-4H-pyran1-(Tetrahydro-pyran-4-yl)-ethanoneTetrahydro-2H-pyran-4-yl)ethanoneCS-D1226AKOS013218199

データベース識別子

CAS: 137052-08-5
PubChem CID: 9877365
DTXSID: DTXSID40432149
EC Number: 809-972-8、947-485-3
Nikkaji: J1.411.582J

物性

構造計算による物性

XLogP: 0.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 103

物理化学的性質

沸点: 90 · 90-94℃/15mm
比重(密度): 1.024 · 1.024
屈折率: 1.453 · 1.4530
貯蔵温度: -20 °C · -20°C
外見: 液体
色: 無色～淡黄色
InChI: InChI=1S/C7H12O2/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKey: VNMXIOWPBADSIC-UHFFFAOYSA-N
SMILES: C(=O)(C1CCOCC1)C

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (50%): 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (50%)

Acute Tox. 4 (100%)

安全データ

hs_code: 2933998090
risk_code: 42-36
hazard_code: Xn
safety_code: 22-45-26

化学と産業

応用分野 · 1 件

使用1-(Tetrahydro-2H-pyran-4-yl)ethanone is mainly used as an intermediate in organic synthesis and medicinal chemistry, and can be used in the synthesis of cell biology detection reagents. In organic synthetic transformations, the keto carbonyl group in 1-(Tetrahydro-2H-pyran-4-yl)ethanone can be reacted with Wittig's reagent to prepare a variety of polysubstituted olefinic compounds, and in addition, the keto carbonyl group can be reduced to a hydroxyl group by the corresponding reducing agent.