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

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

HCID 79368CAS 5394-63-8

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Grundinformationen

Standard-SMILES: CC1=CC(=O)OC(C)(C)O1
InChIKey: XFRBXZCBOYNMJP-UHFFFAOYSA-N
Summenformel: C7H10O3
Durchschnittliche Molmasse: 142,15 g/mol
Monoisotopische Masse: 142,06299418

Namen und Bezeichner

Bevorzugter Name: 2,2,6-Trimethyl-4H-1,3-dioxin-4-one
IUPAC: 2,2,6-trimethyl-1,3-dioxin-4-one
Lokaler Name: 2,2,6-Trimethyl-4H-1,3-dioxin-4-on
Englischer Name: 2,2,6-Trimethyl-4H-1,3-dioxin-4-one
Summenformel: C7H10O3
Molmasse: 142.15

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 191

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 12 · 12-13 °C(lit.)
Siedepunkt: 275 °C · ~275 °C(lit.)
Dichte: 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.460(lit.)
Flammpunkt: 67 °F · 67 °F
storage temp.: 2 · 2-8°C
Löslichkeit: water: insoluble
Aggregatzustand: Liquid
Farbe: Dark brown
Wasserlöslichkeit: practically insoluble
BRN: 2408 · 2408
InChI: InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
InChIKey: XFRBXZCBOYNMJP-UHFFFAOYSA-N
SMILES: O1C(C)=CC(=O)OC1(C)C
CAS Datenbank: 5394 · 5394-63-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

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

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29329995
risk_code: 11-36/37/38-36
hazard_code: F,Xi
safety_code: 16-26-27-36/37/39-9-33
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2

Chemie und Industrie

Anwendungen

VerwendenDiketene-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.