2,2,6-トリメチル-1,3-ジオキシン-4-オン

2,2,6-Trimethyl-4H-1,3-dioxin-4-one

HCID 79368CAS 5394-63-8
部分構造検索類似構造を探す

基本情報

標準SMILES
CC1=CC(=O)OC(C)(C)O1
InChIKey
XFRBXZCBOYNMJP-UHFFFAOYSA-N
分子式
C7H10O3
平均分子量
142.15 g/mol
単同位体質量
142.06299418

名称と識別子

優先名称
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
IUPAC
2,2,6-trimethyl-1,3-dioxin-4-one
現地名
2,2,6-トリメチル-1,3-ジオキシン-4-オン
英語名
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
分子式
C7H10O3
分子量
142.15

名称と別名

2,2,6-Trimethyl-4H-1,3-dioxin-4-one5394-63-82,2,6-Trimethyl-1,3-dioxin-4-oneMFCD000404682,2,6-trimethyl-2,4-dihydro-1,3-dioxin-4-one4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-NSC-23912,2,6-Trimethyl-1,3-dioxen-4-one2,2,6-trimethyl-[1,3]dioxin-4-oneDiketene Acetone Adduct;Benidipine Impurity 16NSC2391
名称をさらに表示
2,2,6-トリメチル-1,3-ジオキシン-4-オン2,2,6-トリメチル-4H-1,3-ジオキシン-4-オン2,2,4-トリメチル-6-ケト-1,3-ジオキシン2,2,6‐トリメチル‐4H‐1,3‐ジオキシン‐4‐オン2,2,6-トリメチル-1,3-ジオキシン-4-オン,2,2,6-トリメチル-5,6-ジデヒドロ-1,3-ジオキサン-4-オン2,2,6-トリメチル-2,4-ジヒドロ-1,3-ジオキシン-4-オン2,2,4-トリメチル-1,3-ジオキサン-4-エン-6-オン2,2-ジメチル-6-メチル-4H-1,3-ジオキシン-4-オンTKDDiketton Acetone AdductDIKETENE ACETONE ADDUCT2,2,6-TrimethyL-4H-1,3-dioxin-4-oneDIKETE ACETONE ADDUCT2,2,6-Trimethyl-4H-1,3-dioxin-Trimethyl-(4H)-1,3-dioxin-4-one
EINECS 226-403-3EC 226-403-3PET49NW99ASCHEMBL218538DTXSID10202230NSC 2391AKOS000120979CS-W016430

データベース識別子

CAS
5394-63-8
PubChem CID
79368
DTXSID
DTXSID10202230
UNII
PET49NW99A
EC Number
226-403-3
Nikkaji
J209.020A

物性

構造計算による物性

XLogP
1.2
極性表面積
35.5 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
0
重原子数
10

実験および物理化学的性質

Physical DescriptionClear dark brown liquid; mp = 12-13 deg C; [Sigma-Aldrich MSDS]

物理化学的性質

融点
12 · 12-13 °C(lit.)
沸点
275 °C · ~275 °C(lit.)
比重(密度)
1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.460(lit.)
闪点
67 °F · 67 °F
貯蔵温度
2 · 2-8°C

化学的性質

化学的特性Dark brown liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 62 reports by companies from 6 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

Regulatory Information · 2 件

Chemical: 4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-

Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16365

Hazards SummaryContains 5-10% acetone (CAS# 67-64-1); Causes no skin and moderate eye irritation in rabbits; Targets the liver and kidney; [Sigma-Aldrich MSDS] See delta-Undecalactone and Dimethoxane.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Eye Irrit. 2A (98.4%)

法規制情報

Regulatory Information · 2 件

Chemical: 4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-

Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16365

安全データ

wgk
3
ridadr
UN 1993 3/PG 2
hs_code
29329995
risk_code
11-36/37/38-36
消防法
危-4-3-III
hazard_code
F,Xi

化学と産業

応用分野

使用Diketene-Acetone Adduct can be used in place of diketene in many reactions. As a transportable form of diketene, it is especially important in those countries, where the transportation of diketene is not allowed or at least not desired.

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

関連反応

63 件
反応記録を作成

関連ノート

読み込み中…