基本情報
- 標準SMILES
C=C(OC)C(=C)OC- InChIKey
NHBDKDZHQKQPTF-UHFFFAOYSA-N- 分子式
- C6H10O2
- 平均分子量
- 114.14 g/mol
- 単同位体質量
- 114.06807956
名称と識別子
- 優先名称
- 2,3-Dimethoxy-1,3-butadiene
- IUPAC
- 2,3-dimethoxybuta-1,3-diene
- 現地名
- 2,3-ジメトキシ-1,3-ブタジエン
- 英語名
- 2,3-Dimethoxy-1,3-butadiene
- 分子式
- C6H10O2
- 分子量
- 114.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
3588-31-6- PubChem CID
- 19169
- DTXSID
DTXSID30189438- EC Number
- 626-576-9
- Nikkaji
- J496.084J
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 18.5 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
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 91.1
実験および物理化学的性質
物理化学的性質
- 融点
- 19 °C · 19 °C (lit.)
- 沸点
- 134 · 134-136 °C/745 mmHg (lit.)
- 比重(密度)
- 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.459(lit.)
- 闪点
- 91 °F · 91 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- liquid
- InChI
- 1S/C6H10O2/c1-5(7-3)6(2)8-4/h1-2H2,3-4H3
- InChIKey
- NHBDKDZHQKQPTF-UHFFFAOYSA-N
- SMILES
- COC(=C)C(=C)OC
安全と法規制
GHS分類
GHS Classification
Warning
H226 (100%): 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
安全データ
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- risk_code
- 10
- safety_code
- 16-33
- hazard_class
- 3.2
- packing_group
- III
- Hazard Classifications
- Flam. Liq. 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
応用分野
使用2,3-Dimethoxy-1,3-butadiene has been employed as diene to investigate the Diels-Alder chemistry of pristine and defective graphene. It was also used in the synthesis of novel benzopentathiepin varacinium trifluoroacetate.It may be used in the preparation of 3,4-dimethoxythiophene, an intermediate for the synthesis of 3,4-ethylenedioxythiophene (EDOT). It may also be used to form thio esters by reacting with mercaptans in the presence of cobalt carbonyl catalyst.
一般的な説明2,3-Dimethoxy-1,3-butadiene (DMEBD) is a 1,3-butadiene derivative. The reaction kinetics of hydrolysis of 2,3-dimethoxy-1,3-butadiene in the presence of acid catalyst has been investigated. The [4+2] cycloadditions of 3-nitrocoumarins with DMEBD has been investigated in aqueous medium, in organic solvent and under solventless conditions. This reaction led to the formation of 4-substituted 3-nitrochromanones. It forms adducts with graphene and Diels-Alder chemistry in this formation has been investigated.
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