テトラメチル-1,3-シクロブタンジオン

2,2,4,4-Tetramethyl-1,3-cyclobutanedione

HCID 13617CAS 933-52-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)C(=O)C(C)(C)C1=O
InChIKey: RGCDVHNITQEYPO-UHFFFAOYSA-N
分子式: C8H12O2
平均分子量: 140.18 g/mol
単同位体質量: 140.08372962

名称と識別子

優先名称: 2,2,4,4-Tetramethyl-1,3-cyclobutanedione
IUPAC: 2,2,4,4-tetramethylcyclobutane-1,3-dione
現地名: テトラメチル-1,3-シクロブタンジオン
英語名: TETRAMETHYL-1,3-CYCLOBUTANEDIONE
分子式: C8H12O2
分子量: 140.18

名称と別名

933-52-8Tetramethylcyclobutane-1,3-dione2,2,4,4-tetramethylcyclobutane-1,3-dione1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIONETetramethylcyclobuta-1,3-dione1,1,3,3-TetramethylcyclobutanedioneNSC 72172HSDB 5522RT4AQ22KS4EINECS 213-269-6NSC 46472

名称をさらに表示

テトラメチル-1,3-シクロブタンジオン2,2,4,4-テトラメチルシクロブタン-1,3-ジオンジメチルケテン二量体2,2,4,4-テトラメチル-1,3-シクロブタンジオンジメチルケテンダイマーテトラメチルシクロブタン-1,3-ジオンC8H12O2Dimethylkene dimerRARECHEM AQ C4 0041TIMTEC-BB SBB008408DIMETHYL KETENE DIMERTetramethylcyclobutenedione[Precursor to DiMethyl Ketene]

DTXSID4044745AI3-15918NSC-46472NSC-72172DTXCID2024745RefChem:440690Tetramethylcyclobuta1,3dioneTetramethyl1,3cyclobutanedione

データベース識別子

CAS: 933-52-8
PubChem CID: 13617
DTXSID: DTXSID4044745
ChEMBL: CHEMBL3183999
UNII: RT4AQ22KS4
EC Number: 213-269-6
Nikkaji: J33.998I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 34.1 Å²
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: 10
形式電荷: 0
複雑度: 167

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite crystalline solid; [MSDSonline]

物理化学的性質

融点: 114 · 114-116 °C(lit.)
沸点: 95 · 95-159 °C750 mm Hg(lit.)
比重(密度): 1.0373 · 1.0373 (rough estimate)
屈折率: 1.458 · 1.4580 (estimate)
闪点: 120 · 120-122°C/150mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルムに溶けます。
外見: powder to crystal
色: White to Almost white
InChI: InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3
InChIKey: RGCDVHNITQEYPO-UHFFFAOYSA-N
SMILES: C1(=O)C(C)(C)C(=O)C1(C)C
CAS データベース: 933 · 933-52-8(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,3-Cyclobutanedione, 2,2,4,4-tetramethyl- (933-52-8)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: 1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-

Hazards SummaryA tumorigen; [RTECS] May cause irritation; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

毒性情報

Non-Human Toxicity ExcerptsAMONG 13 LOW MOLECULAR WEIGHT COMPOUNDS TESTED FOR CARCINOGENIC ACTIVITY BY LIFETIME SC INJECTION IN ICR/HA SWISS MICE, 2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIONE, CAUSED LOW INCIDENCES OF TUMORS AT THE INJECTION SITE.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: GU1775000
hs_code: 2914290090
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids
有毒物質データの: 933-52-8(Hazardous Substances Data)

化学と産業

用途と製造

General Manufacturing Information1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-: ACTIVE

応用分野

使用Tetramethyl-1,3-cyclobutanedione is used as a chemical for life science research. It is also used to make other chemical, as well as an chemical and organic intermediate.