2-ジメチルアミノメチレンシクロヘキサン-1,3-ジオン

2-[(Dimethylamino)methylidene]cyclohexane-1,3-dione

HCID 359353CAS 85302-07-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CN(C)C=C1C(=O)CCCC1=O
InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N
分子式: C9H13NO2
平均分子量: 167.2 g/mol
単同位体質量: 167.09462866

名称と識別子

優先名称: 2-[(Dimethylamino)methylidene]cyclohexane-1,3-dione
IUPAC: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione
現地名: 2-ジメチルアミノメチレンシクロヘキサン-1,3-ジオン
英語名: 2-[(Dimethylamino)methylene]-1,3-cyclohexanedione
分子式: C9H13NO2
分子量: 167.21

名称と別名

2-[(Dimethylamino)methylene]-1,3-cyclohexanedione2-[(dimethylamino)methylidene]cyclohexane-1,3-dione2-((Dimethylamino)methylene)-1,3-cyclohexanedione2-((dimethylamino)methylidene)cyclohexane-1,3-dioneRefChem:449876859-351-085302-07-42-((Dimethylamino)methylene)cyclohexane-1,3-dione2-Dimethylaminomethylenecyclohexane-1,3-dione2-(dimethylaminomethylidene)cyclohexane-1,3-dioneMFCD001721182-(dimethylaminomethylene)cyclohexane-1,3-dione

名称をさらに表示

2-ジメチルアミノメチレンシクロヘキサン-1,3-ジオン2-[(ジメチルアミノ)メチレン]-1,3-シクロヘキサンジオン2-[(dimethylamino)methylene]-11,3-Cyclohexanedione, 2-[(dimethylamino)methylene]-2-Dimethylaminomethylenecyclohexane-1,3-dione - [D5065]

2-[(dimethylamino)methylene]cyclohexane-1,3-dione2-Dimethylaminomethylene-cyclohexane-1,3-dioneAKOS0006747492-dimethylaminomethylidenecyclohexane-1,3-dione2-(dimethylaminomethylene)-cyclohexane- 1,3-dione2-((Dimethylamino)-methylene)cyclohexane-1,3-dioneZ571077452-((dimethylamino)methylene)-cyclohexane-1,3-dione

データベース識別子

CAS: 85302-07-4
PubChem CID: 359353
DTXSID: DTXSID30326881
EC Number: 859-351-0
Nikkaji: J506.592E

物性

構造計算による物性

XLogP: 0.4
極性表面積: 37.4 Å²
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: 1
重原子数: 12
形式電荷: 0
複雑度: 223

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 116 °C · 116 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
沸点: 274.5 · 274.5±40.0 °C(Predicted)
比重(密度): 1.19 · 1.190±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): 3.11 · 3.11±0.20(Predicted)
InChI: 1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N
SMILES: CN(C)\C=C1\C(=O)CCCC1=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.