2-tert-Butyl-p-benzochinon

tert-Butyl-1,4-benzoquinone

HCID 19211CAS 3602-55-9

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Grundinformationen

Standard-SMILES: CC(C)(C)C1=CC(=O)C=CC1=O
InChIKey: NCCTVAJNFXYWTM-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Überblick

a metabolite of butylated hydroxyanisole ; structure given in first source

Namen und Bezeichner

Bevorzugter Name: tert-Butyl-1,4-benzoquinone
IUPAC: 2-tert-butylcyclohexa-2,5-diene-1,4-dione
Lokaler Name: 2-tert-Butyl-p-benzochinon
Englischer Name: 2-tert-Butyl-1,4-benzoquinone
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

2-tert-Butyl-1,4-benzoquinone3602-55-9tert-Butylquinonetert-Butyl-1,4-benzoquinone2-tert-Butyl-4-quinone2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-2-(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dioneF18QT8490SNSC-124503DTXSID701895932-t-BQ2-tert-butyl-4-benzoquinone

Weitere Namen anzeigen

TBQ2-TERT-BUTYLQUINONEtert-butylbenzoquinone2-TERT-BUTYL-1,4-QUINONETERT.-BUTYL-PARA-QUINONEBUTYL-P-QUINONE, 2-TERT-2-TERT-BUTYL-PARA-QUINONE

2-tert-butyl(1,4)para-quinoneRefChem:483640DTXCID30112084222-757-82-tert-Butyl-p-benzoquinone2-tert-butylcyclohexa-2,5-diene-1,4-dione2-tert-Butyl-p-quinonetert-Butyl-p-benzoquinone

Datenbank-Bezeichner

CAS: 3602-55-9
PubChem CID: 19211
DTXSID: DTXSID70189593
ChEMBL: CHEMBL2252966
UNII: F18QT8490S
EC Number: 222-757-8
Nikkaji: J60.236A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 287

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 54 · 54-58 °C(lit.)
Siedepunkt: 227.8 · 227.8±15.0 °C(Predicted)
Dichte: 1.092 · 1.092±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Dark Yellow
InChI: InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKey: NCCTVAJNFXYWTM-UHFFFAOYSA-N
SMILES: C1(=O)C=CC(=O)C=C1C(C)(C)C
CAS Datenbank: 3602 · 3602-55-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-(3602-55-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (24.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-

2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationEvaluation - Butylated hydroxyanisole and related antioxidants

Hazard Classes and CategoriesAcute Tox. 3 (24.1%)