Results for:
chemical Classification: quinones

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

Compound Details

Synonymous names
2460-77-7
2,5-Di-tert-butyl-1,4-benzoquinone
2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1,1-dimethylethyl)-
2,5-Di-tert-butyl-p-benzoquinone
2,5-Di-tert-butylbenzoquinone
2,5-Di-tert-butylquinone
2,5-Di-tert-butylsemiquinone
2,5-di-tert-Butyl-p-quinone
2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
NSC 7489
NSC 43579
p-Benzoquinone, 2,5-di-tert-butyl-
2,5-DI-T-BUTYL-P-BENZOQUINONE
G893OSV02D
DTXSID3044889
NSC-7489
MFCD00019442
NSC-43579
p-Benzoquinone,5-di-tert-butyl-
2,4-dione, 2,5-bis(1,1-dimethylethyl)-
HSDB 3931
EINECS 219-552-0
BRN 2047945
UNII-G893OSV02D
AI3-16635
2,5-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
Maybridge4_002986
SCHEMBL49783
CHEMBL3560130
DTXCID1024889
ZZYASVWWDLJXIM-UHFFFAOYSA-
NSC7489
CHEBI:183272
2,5-Cyclohexadien-1,4-dione, 2,5-bis(1,1-dimethylethyl)-
2,5-di-tert-butyl-1,4-quinone
HMS1529H16
2,5-di-t-butyl-1,4-benzoquinone
CCG-1811
NSC43579
Tox21_303738
2,5-Ditert-butylbenzo-1,4-quinone
2,5-ditert-butyl-[1,4]benzoquinone
AKOS015837828
CS-W023258
MCULE-5433016497
NCGC00176338-01
NCGC00176338-02
NCGC00357046-01
AS-15434
SY049950
CAS-2460-77-7
2,5-Di-tert-butyl-1,4-benzoquinone, 99%
D0178
NS00019886
2,5-DI-TERT-BUTYL-1,4 BENZOQUINONE
D71098
A817394
J-015589
Q27278928
InChI=1/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
Microorganism:

Yes

IUPAC name2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
InchiInChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
FormulaC14H20O2
PubChem ID17161
Molweight220.31
LogP3.4
Atoms16
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationquinones ketones
CHEBI-ID183272
Supernatural-IDSN0484825

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2,3-dimethylnaphthalene-1,4-dione

Compound Details

Synonymous names
2,3-Dimethyl-1,4-naphthoquinone
2197-57-1
2,3-Dimethylnaphthoquinone
2,3-dimethylnaphthalene-1,4-dione
1,4-Naphthalenedione, 2,3-dimethyl-
USAF SN-29
2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione
1,4-NAPHTHOQUINONE, 2,3-DIMETHYL-
SY9IO0B44O
NSC-36460
2,3-dimethyl-(1,4)naphthoquinone
2,3-Dimethyl-[1,4]naphthoquinone
NSC 36460
BRN 2044697
AI3-16112
UNII-SY9IO0B44O
SCHEMBL571026
CHEMBL354201
DTXSID50176380
LGFDNUSAWCHVJN-UHFFFAOYSA-N
HMS1666O12
CAA19757
NSC36460
WLN: L66 BV EVJ C1 D1
2,3-dimethyl-naphthalene-1,4-dione
AKOS006239532
DB07669
MCULE-6821391898
PD005569
2,3-DIMETHYL-1,4-NAPHTHALENEDIONE
CS-0144641
NS00069074
E87933
EN300-2637403
Q27096888
Z1198147654
InChI=1/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H
Microorganism:

Yes

IUPAC name2,3-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C(=O)C2=CC=CC=C2C1=O)C
InchiInChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
FormulaC12H10O2
PubChem ID16615
Molweight186.21
LogP1.7
Atoms14
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds quinones benzenoids ketones

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


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


N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-cyclohexylbutanamide

Compound Details

Synonymous names
2-[4-Cyclohexylbutanoylamino]-3-chloro-1,4-naphthoquinone
RCTHUTXFELSAKE-UHFFFAOYSA-N
2-(4-cyclohexyl-butanoylamino)-3-chloro-1,4-naphthoquinone
N-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-cyclohexylbutanamide #
Microorganism:

No

IUPAC nameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-cyclohexylbutanamide
SMILESC1CCC(CC1)CCCC(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InchiInChI=1S/C20H22ClNO3/c21-17-18(20(25)15-11-5-4-10-14(15)19(17)24)22-16(23)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)
FormulaC20H22ClNO3
PubChem ID610192
Molweight359.8
LogP5.2
Atoms25
Bonds5
H-bond Acceptor3
H-bond Donor1
Chemical Classificationaromatic compounds amides quinones halogenated compounds chlorides ketones nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno


1,5-dichloroanthracene-9,10-dione

Compound Details

Synonymous names
1,5-Dichloroanthraquinone
82-46-2
1,5-dichloroanthracene-9,10-dione
9,10-Anthracenedione, 1,5-dichloro-
1,5-Dichloro-9,10-anthraquinone
1,5-Dichloranthrachinon
ANTHRAQUINONE, 1,5-DICHLORO-
1, 5-Dichloroanthraquinone
S335V6MF9E
1,5-Dichloroanthra-9,10-quinone
1,5-dichloro-9,10-anthracenedione
NSC-13969
1,5-Dichloranthrachinon [Czech]
EINECS 201-424-0
NSC 13969
UNII-S335V6MF9E
AI3-38301
1,5-Dichloro-9,10-anthracenedione; 1,5-Dichloro-9,10-anthraquinone; 1,5-Dichloroanthraquinone; NSC 13969
NSC13969
9, 1,5-dichloro-
1,5-Dichloroantraquinone
Maybridge1_002222
Anthraquinone,5-dichloro-
CBMicro_015239
1,5-bischloroanthraquinone
1,5-dichloro anthraquinone
1,5-dichloro-anthraquinone
SCHEMBL125609
DTXSID3058874
HMS547M22
1,5-Dichloroanthraquinone, 96%
CCG-41659
MFCD00001190
STK054157
WLN: L C666 BV IVJ DG KG
1,5-Dichloroanthra-9,10-quinone #
AKOS001583243
CS-W012310
AC-11726
AS-14370
BIM-0015275.P001
D0328
EU-0066588
NS00038203
1,5-dichloro-9,10-dihydroanthracene-9,10-dione
SR-01000631719-1
W-104174
Q27288514
InChI=1/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6
Microorganism:

Yes

IUPAC name1,5-dichloroanthracene-9,10-dione
SMILESC1=CC2=C(C(=C1)Cl)C(=O)C3=C(C2=O)C(=CC=C3)Cl
InchiInChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H
FormulaC14H6Cl2O2
PubChem ID6711
Molweight277.1
LogP4.1
Atoms18
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationquinones halogenated compounds chlorides benzenoids aromatic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno