Results for:
PubChem ID: 7311

2,4-ditert-butylphenol

Mass-Spectra

Compound Details

Synonymous names
2,4-Di-tert-butylphenol
96-76-4
2,4-DI-T-BUTYLPHENOL
Antioxidant No. 33
1-Hydroxy-2,4-di-tert-butylbenzene
Prodox 146
Phenol, 2,4-bis(1,1-dimethylethyl)-
Phenol, 2,4-di-tert-butyl-
2,4-bis(tert-butyl)phenol
2,4-ditert-butylphenol
Prodox 146A-85X
2,4-Bis(1,1-dimethylethyl)phenol
2,4-tert-butylphenol
MFCD00008828
NSC 174502
2,4-Di-tert-butylphenol-d18
FOB94G6HZT
2,4-di-tert-butyl phenol
2,4-Di-tert-butyl-phenol
2,4-di~{tert}-butylphenol
CHEMBL29873
DTXSID2026602
2,4-Di-tert-butylhydroxybenzene
2,4-Bis(1,1'-dimethylethyl)phenol
2,4-bis(1,1-dimethylethyl)-phenol
NSC-174502
DTXCID606602
1246816-88-5
CAS-96-76-4
2,4-ditert-butyl-phenol
EINECS 202-532-0
UNII-FOB94G6HZT
Phenol, 2,4-di(1,1-dimethylethyl)-
BRN 1910383
2,4-DTBP
2,4-ditertbutylphenol
2,4-di-tertbutylphenol
2,4di-tert-butylphenol
,4-Di-tert-butylphenol
2,4-di-t-butyl-phenol
2,4-di-tert.butylphenol
2,4-di-tertbutyl phenol
2,4-ditert-butyl phenol
2,4-ditertiarybutylphenol
Phenol,4-di-tert-butyl-
AGIDOL 10
EC 202-532-0
?2,4-Di-tert-butylphenol
2,4-Di-tert.-butylphenol
2,4-ditertiary-butyl phenol
SCHEMBL109921
CHEBI:89188
HSDB 8453
2,4-Di-tert-butylphenol, 99%
BCP24012
Phenol,4-bis(1,1-dimethylethyl)-
Tox21_202320
Tox21_300114
BDBM50409544
NSC174502
Phenol,2,4-Bis(1,1-dimethylethyl)
1-Hydroxy-2, 4-di-tert-butylbenzene
AKOS003669719
CS-W015305
HY-W014589
MCULE-6010467095
NCGC00164059-01
NCGC00164059-02
NCGC00164059-03
NCGC00254167-01
NCGC00259869-01
AS-13983
PD158314
2,4-Ditert-butylphenol (ACD/Name 4.0)
WLN: 1X1&1&R BQ CX1&1&1
D0229
NS00010683
EN300-20927
E76999
A845633
Q-200191
Q26840829
2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile
F0001-2302
(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3
InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H
UGW
Microorganism:

Yes

IUPAC name2,4-ditert-butylphenol
SMILESCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
InchiInChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
FormulaC14H22O
PubChem ID7311
Molweight206.32
LogP4.9
Atoms15
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds phenols benzenoids
CHEBI-ID89188
Supernatural-IDSN0141882

mVOC Specific Details

Boiling Point
DegreeReference
263.5 °C peer reviewed
Volatilization
The Henry's Law constant for 2,4-di-tert-butylphenol is estimated as 3.7X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 4.77X10-3(1) and water solubilty, 35 mg/L(2). This Henry's Law constant indicates that 2,4-di-tert-butylphenol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 1.6 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 16 days(SRC). 2,4-Di-tert-butylphenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 120 months if adsorption is considered(4). 2,4-Di-tert-butylphenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure(1).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,4-di-tert-butylphenol can be estimated to be 9000(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,4-di-tert-butylphenol is expected to be immobile in soil(SRC).
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
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
EukaryotaMrakia Blollopisinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTausonia Pullulansinhibitory 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
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaRhodotorula Mucilaginosainhibitory and promoting effects on the growth of different microorganismsisolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystobasidium Laryngisinhibitory and promoting effects on the growth of different microorganismsisolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaShewanella Algaeinhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al. 2015
EukaryotaTrichoderma Harzianumn/aNAZhang et al. 2014
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
Meyerozyma GuilliermondiiXiong et al. 2023
Lactiplantibacillus PlantarumChen et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaPseudomonas Sp.DYGS media, ANGLE mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaMetschnikowia Reukaufiiartificial nectar mediaGC-MSno
EukaryotaDebaryomyces Hanseniiartificial nectar mediaGC-MSno
EukaryotaMrakia Blollopisartificial nectar mediaGC-MSno
EukaryotaTausonia Pullulansartificial nectar mediaGC-MSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaRhodotorula Mucilaginosaartificial nectar mediaGC-MSno
EukaryotaCystobasidium Laryngisartificial nectar mediaGC-MSno
ProkaryotaShewanella AlgaeNA mediumSPME-GC/MSyes
EukaryotaTrichoderma HarzianumMinimal mediaSPME/GC-MSno
ProkaryotaArthrobacter AgilisNA mediumSPME-GC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno