CAS 6704-31-0 3-Oxetanone (HCID 15024254)

基本情報

CAS: 6704-31-0
標準SMILES: O=C1COC1
InChIKey: ROADCYAOHVSOLQ-UHFFFAOYSA-N
分子式: C3H4O2
平均分子量: 72.06 g/mol
単同位体質量: 72.02112937

名称と識別子

優先名称: 3-Oxetanone
IUPAC: oxetan-3-one
現地名: 1,3-エポキシ-2-プロパノン
英語名: 3-Oxetanone
分子式: C3H4O2
分子量: 72.06

名称と別名

3-oxetanoneOxetan-3-one6704-31-0TGB3B74HZPDTXSID80567101RefChem:95204DTXCID50517875664-396-21,3-Epoxy-2-propanoneMFCD09263255oxentan-3-onC3H4O2

名称をさらに表示

オキセタン-3-オン1,3-エポキシ-2-プロパノン3-オキセタノン3-オキセタノン, 95%オキセタン-3′-オン(17R)-2′-(4-フルオロフェニル)-11β-ヒドロキシ-17,17-(エポキシエタノ)-2′H-アンドロスタノ[3,2-c]ピラゾール-4-エン-22-オン(1'S,2R,2'R,13'S,14'S,18'S,20'S)-7'-(4-フルオロフェニル)-20'-ヒドロキシ-2',18'-ジメチル-6',7'-ジアザスピロ[オキセタン-2,17'-ペンタシクロ[11.7.0.02,10.04,8.014,18]イコサン]-4'(8'),5',9'-トリエン-3-オン3-Oxooxetane, 1,3-Epoxypropan-2-oneEOS-603803-oxetanonOxetan-3-one 95%3-Oxetanone, 98%+3-Oxocyclobutanone

2-Propanone, 1,3-epoxy-CHEMBL47796603-oxooxetaneoxetane-3-one1,3-epoxypropanone1,3-epoxy-2-propan-2-oneoxetan-3-onUNII-TGB3B74HZP

データベース識別子

CAS: 6704-31-0
PubChem CID: 15024254
DTXSID: DTXSID80567101
ChEMBL: CHEMBL4779660
UNII: TGB3B74HZP
EC Number: 664-396-2
Nikkaji: J247.749A

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: 0
重原子数: 5
形式電荷: 0
複雑度: 51

物理化学的性質

沸点: 140 °C · 140 °C
比重(密度): 1.231 · 1.231
闪点: 53 °C · 53 °C
屈折率: 1.426 · 1.426
貯蔵温度: -20 °C · -20°C
溶解性: テトラヒドロフランと混和します。
外見: clear liquid
色: Colorless to Red to Green
InChI: InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
InChIKey: ROADCYAOHVSOLQ-UHFFFAOYSA-N
SMILES: O1CC(=O)C1

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Danger

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (93.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (89.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (89.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (91.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 49 reports by companies.；There are 9 notifications provided by 48 of 49 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28174

Hazard Classes and CategoriesFlam. Liq. 3 (98%)；Acute Tox. 4 (89.8%)；Skin Irrit. 2 (93.9%)；Skin Sens. 1 (89.8%)；Eye Dam. 1 (89.8%)；STOT SE 3 (91.8%)

法規制情報

Regulatory Information

化学と産業

応用分野

使用3-Oxetanone is used as a starting material for the preparation of other oxetanes compounds, which are of pharmacological interest. It is also considered as an object for theoretical studies.

一般的な説明Product may polymerize over time during storage.