Tetramethylcyclobutan-1,3-dion

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

HCID 13617CAS 933-52-8

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Grundinformationen

Standard-SMILES: CC1(C)C(=O)C(C)(C)C1=O
InChIKey: RGCDVHNITQEYPO-UHFFFAOYSA-N
Summenformel: C8H12O2
Durchschnittliche Molmasse: 140,18 g/mol
Monoisotopische Masse: 140,08372962

Namen und Bezeichner

Bevorzugter Name: 2,2,4,4-Tetramethyl-1,3-cyclobutanedione
IUPAC: 2,2,4,4-tetramethylcyclobutane-1,3-dione
Lokaler Name: Tetramethylcyclobutan-1,3-dion
Englischer Name: TETRAMETHYL-1,3-CYCLOBUTANEDIONE
Summenformel: C8H12O2
Molmasse: 140.18

Namen und Synonyme

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

Weitere Namen anzeigen

C8H12O2Dimethylkene dimerRARECHEM AQ C4 0041TIMTEC-BB SBB008408DIMETHYL KETENE DIMERTetramethylcyclobutenedione[Precursor to DiMethyl Ketene]

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite crystalline solid; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-116 °C(lit.)
Siedepunkt: 95 · 95-159 °C750 mm Hg(lit.)
Dichte: 1.0373 · 1.0373 (rough estimate)
Brechungsindex: 1.458 · 1.4580 (estimate)
Flammpunkt: 120 · 120-122°C/150mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: It is soluble in chloroform.
Aggregatzustand: powder to crystal
Farbe: 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 Datenbank: 933 · 933-52-8(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,3-Cyclobutanedione, 2,2,4,4-tetramethyl- (933-52-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Toxikologische Informationen

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.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2914290090
RTECS-Nr.: GU1775000
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids
Giftige Stoffe Daten: 933-52-8(Hazardous Substances Data)

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

VerwendenTetramethyl-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.