基本情報
- 標準SMILES
O=C1CCC1- InChIKey
SHQSVMDWKBRBGB-UHFFFAOYSA-N- 分子式
- C4H6O
- 平均分子量
- 70.09 g/mol
- 単同位体質量
- 70.04186481
名称と識別子
- 優先名称
- Cyclobutanone
- IUPAC
- cyclobutanone
- 現地名
- シクロブタノン
- 英語名
- Cyclobutanone
- 分子式
- C4H6O
- 分子量
- 70.09
名称と別名
名称をさらに表示
データベース識別子
- CAS
1191-95-3- PubChem CID
- 14496
- DTXSID
DTXSID9061592- UNII
- 6PF2SH405U
- EC Number
- 214-745-6
- Nikkaji
- J80.072D
物性
構造計算による物性
- XLogP
- 0
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 50
実験および物理化学的性質
物理化学的性質
- 融点
- -50.9 °C · -50.9 °C
- 沸点
- 99 °C · 99 °C (lit.)
- 比重(密度)
- 0.938 g/mL · 0.938 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.421(lit.)
- 闪点
- 50 °F · 50 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- soluble in Dichloromethane
- 外見
- 液体
- 比重
- 0.938 · 0.938
- 色
- 無色透明~微黄色透明
- 水溶解度
- 不溶性
- BRN
- 1560289 · 1560289
- 安定性
- Volatile
- InChI
- 1S/C4H6O/c5-4-2-1-3-4/h1-3H2
- InChIKey
- SHQSVMDWKBRBGB-UHFFFAOYSA-N
- SMILES
- O=C1CCC1
- CAS データベース
- 1191 · 1191-95-3(CAS DataBase Reference)
- EPAの化学物質情報
- Cyclobutanone (1191-95-3)
化学的性質
化学的特性Clear colourless to slightly yellow liquid
化学性质シクロブタノンは無色の液体であり特有の甘く鋭い匂いがあります沸点は約155°Cと比較的高く可燃性がありますこの化合物は光や熱に対して比較的安定でありながらも酸化によって容易に分解することができるため多くの化学反応で有用です
安全と法規制
GHS分類
GHS Classification
Danger
H225 (23.2%): Highly Flammable liquid and vapor [Danger Flammable liquids];H226 (76.8%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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
毒性情報
法規制情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29142900
- risk_code
- 10-11
- 消防法
- 危-4-1-II
- hazard_code
- F,F+
- safety_code
- 23-24/25-9-33-29-16-7/9
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用Cyclobutanone is used in preparation of cyclobutane derivatives. It is used as a starting material for aminocyclobutanecarboxylic acid through sulfonyloxiranes. It is also used to prepare dihydro-furan-2-one in presence of polystyrene-bound phenylselenic acid as catalyst. Further, it is involved in the photochemical synthesis of nucleoside analogues such as bicyclic nucleosides and isonucleosides.
調製方法
製造方法The Russian chemist Nikolai Kischner first prepared cyclobutanone in 1905. He synthesized cyclobutanone in a low yield from cyclobutanecarboxylic acid in several reaction steps.Another synthesis of cyclobutanone involves lithium-catalyzed rearrangement of oxaspiropentane, which is formed by epoxidation of the easily accessible methylenecyclopropane.
純化方法Treat cyclobutanone with dilute aqueous KMnO4, dry it with molecular sieves and fractionally distil it. Purify it via the semicarbazone, then regenerate the ketone, dry it (CaSO4), and distil it in a stainless steel spinning-band (or Vigreux, p 11) column. Alternatively, purify it by preparative gas chromatography using a Carbowax 20-M column at 80o. (This treatment also removes acetone). The oxime has m 84-85o (from pet ether) and the semicarbazone has m 212-212-5o (220-221o from MeOH or H2O, Buchanan et al. J Am Chem Soc 64 2701 1942). [Salaun Org Synth 57 36 1977, Fitzer & Quabeck Synthesis 299 1987, Beilstein 7 IV 3.]
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