基本情報
- CAS
637-88-7- 標準SMILES
O=C1CCC(=O)CC1- InChIKey
DCZFGQYXRKMVFG-UHFFFAOYSA-N- 分子式
- C6H8O2
- 平均分子量
- 112.13 g/mol
- 単同位体質量
- 112.0524295
概要
Cyclohexane-1,4-dione is a cyclohexanedione with oxo substituents at positions 1 and 4.
名称と識別子
- 優先名称
- 1,4-Cyclohexanedione
- IUPAC
- cyclohexane-1,4-dione
- 現地名
- 1,4-シクロヘキサンジオン
- 英語名
- 1,4-Cyclohexanedione
- 分子式
- C6H8O2
- 分子量
- 112.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
637-88-7- PubChem CID
- 12511
- DTXSID
DTXSID6060929- ChEBI
CHEBI:28286- UNII
- BJS27Z99AM
- EC Number
- 211-306-0
- Nikkaji
- J23.544J
物性
構造計算による物性
- XLogP
- -0.6
- 極性表面積
- 34.1 Ų
- 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
- 8
- 形式電荷
- 0
- 複雑度
- 98.5
実験および物理化学的性質
物理化学的性質
- 融点
- 77 · 77-78.5 °C (lit.)
- 沸点
- 112 °C · 112 °C (19.5026 mmHg)
- 比重(密度)
- 1.0861 · 1.0861
- 屈折率
- 1.457 · 1.4570 (estimate)
- 闪点
- 132 °C · 132 °C
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- メタノール、エタノールに可溶。
- 外見
- 結晶性粉末またはフレーク
- 色
- 淡い黄色から黄色またはベージュ
- BRN
- 774152 · 774152
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
- InChIKey
- DCZFGQYXRKMVFG-UHFFFAOYSA-N
- SMILES
- O=C1CCC(=O)CC1
- LogP
- -0.91 · -0.910 (est)
- CAS データベース
- 637 · 637-88-7(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,4-Cyclohexanedione(637-88-7)
- EPAの化学物質情報
- 1 · 1,4-Cyclohexanedione (637-88-7)
化学的性質
化学的特性tan or yellow crystalline powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 71.4% (5 of 7) of all reports.
Warning
H315 (28.6%): 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 7 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 Information
Chemical: 1,4-Cyclohexanedione
1,4-Cyclohexanedione: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
毒性情報
安全データ
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29142900
- 化審法
- (3)-3893
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用1,4-Cyclohexanedione is used in the preparation of 1,4 benzoquinone and bromoorganics. It is also used to study the influence of visible light on the bromate-1,4-cyclohexanedione-ferroin oscillating reaction. It plays a vital role in pharmaceuticals, plant growth regulator and as a conducting material.
一般的な説明1,4-Cyclohexanedione(CHD) undergoes uncatalyzed oscillatory reactions during oxidation by acidic bromate in nitric acid and sulphuric acid solution. It reacts with acidic bromate to form 1,4-dihydroxybenzene which on further oxidation and bromination yields 1,4-benzoquinone and bromoorganics.
調製方法
製造方法Synthesis of 1,4-cyclohexanedione: put diethyl succinylsuccinate into a flask, add a mixture of concentrated sulfuric acid, water and ethanol, reflux in oil solution for 5 days, cool, and neutralize to pH with ammonia water = 8; then extract 4 times with chloroform, and recover the chloroform to obtain the crude product; then the crude product is subjected to vacuum distillation, and the distillate is poured into cold petroleum ether, filtered, and air-dried to obtain 1,4-cyclohexanedi Ketone Products.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義ChEBI: 1,4-Cyclohexanedione is a cyclohexanedione with oxo substituents at positions 1 and 4.
関連反応
化合物ノート
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