Results for:
PubChem ID: 12867

2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

Compound Details

Synonymous names
719-22-2
2,6-Di-tert-butyl-P-benzoquinone
2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione
2,6-Di-tert-butyl-1,4-benzoquinone
2,6-Di-tert-butylbenzoquinone
2,6-Di-tert-butylquinone
2,6-DI-T-BUTYL-P-BENZOQUINONE
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
p-Benzoquinone, 2,6-di-tert-butyl-
2,6-di(tert-butyl)benzo-1,4-quinone
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
2,6-Di-t-butyl-1,4-benzoquinone
NSC 14448
DBQ
4C9D8L0Y0T
2,6-bis-tert-Butylbenzoquinone
DTXSID7021493
CHEBI:89187
2,6-di-tert-Butyl-para-benzoquinone
MFCD00001601
NSC-14448
2,6-di-tert-butylbenzo-1,4-quinone
2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
Benzoquinone, 2,6-di-(1,1-dimethylethyl)
p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl)
CCRIS 7070
HSDB 2775
EINECS 211-946-0
UNII-4C9D8L0Y0T
AI3-61049
2,6-Ditert-butylbenzo-1,4-quinone
Maybridge1_002204
CBMicro_047944
3,5-di-tert-butylquinone
2, 6-Di-tert-butylquinone
SCHEMBL853674
2,6-ditert.butyl-benzoquinone
2,6-Di-tert-butyl-p-quinone
DTXCID801493
CHEMBL3185121
HMS547M04
p-Benzoquinone,6-di-tert-butyl-
2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
AMY39482
NSC14448
2, 6-Di-tert-butyl-p-benzoquinone
Tox21_200521
BTB 09891
CCG-49871
2,6-di(tertiarybutyl)-p-benzoquinone
2,6-di-tertiary-butyl-p-benzoquinone
2,6-ditert-butyl-[1,4]benzoquinone
3,5-di-tertiary-butyl-p-benzoquinone
AKOS015841128
2,6-di(tertiary-butyl)-p-benzoquinone
CS-W013138
MCULE-5214801115
2,6-Di-tert-butyl-[1,4]benzoquinone
2,6-Di-tert.-butyl-1,4-benzoquinone
2,6-Ditert-butylbenzo-1,4-quinone #
NCGC00248670-01
NCGC00258075-01
3,5-DI-TERT-BUTYL-P-BENZOQUINONE
AS-18524
CAS-719-22-2
SY048468
BIM-0047946.P001
DB-020256
2,4-dione, 2,6-bis(1,1-dimethylethyl)-
2,6-bis(1,1-dimethylethyl)-p-benzoquinone
2,6-Di-tert-butyl-1,4-benzoquinone, 98%
D2256
NS00010801
2,6-DI-T-BUTYL-P-BENZOQUINONE [HSDB]
D90022
2,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
A837359
J-507389
SR-01000639296-1
2,6-Ditert-butylbenzo-1,4-quinone (ACD/Name 4.0)
Q27161373
2,6-Bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione
2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
BIS(1,1-DIMETHYLETHYL)-2,6-CYCLOHEXADIENE-1,4-DIONE, 2,6-
InChI=1/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H
Microorganism:

Yes

IUPAC name2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
InchiInChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
FormulaC14H20O2
PubChem ID12867
Molweight220.31
LogP3.4
Atoms16
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds quinones ketones
CHEBI-ID89187
Supernatural-IDSN0322530

mVOC Specific Details

Volatilization
The Henry's Law constant for 2,6-di-t-butyl-p-benzoquinone is estimated as 1.6X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This indicates that 2,6-di-t-butyl-p-benzoquinone will essentially not volatilize from water surfaces(2,SRC).
Soil Adsorption
Based on an experimental log Kow of 4.42(1), the Koc of 2,6-di-t-butyl-p-benzoquinone is estimated as approximately 6100 using a regression-derived equation(2,SRC). According to a suggested classification scheme(3), this estimated Koc value suggests that 2,6-di-t-butyl-p-benzoquinone will be immobile in soil(SRC). Sewage which had been through secondary treatment was subjected to rapid infiltration; the concentration of 2,6-di-t-butyl-p-benzoquinone in the initial sewage was from 0.022-0.037 ug/L and ranged from barely detected to 0.005 ug/L in the groundwater below the rapid infiltration beds(4). It was believed that the loss of this compound was due to adsorption as the sewage had already been through secondary treatment(4). In an unconfined aquifer, however, 2,6-di-t-butyl-p-benzoquinone was shown to have been transported for a considerable distance(between 1940-1983, estimated 2710 m)(1,5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaMetschnikowia Reukaufiiinhibitory and promoting effects on the growth of different microorganismsisolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaDebaryomyces Hanseniiinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaMetschnikowia Reukaufiiartificial nectar mediaGC-MSno
EukaryotaDebaryomyces Hanseniiartificial nectar mediaGC-MSno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno