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Showing Compound Butylated hydroxyanisole (FDB008532)

Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2018-05-28 23:18:54 UTC
Primary IDFDB008532
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButylated hydroxyanisole
DescriptionButylated hydroxyanisole belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Butylated hydroxyanisole is an extremely weak basic (essentially neutral) compound (based on its pKa). Butylated hydroxyanisole is a mild and rubbery tasting compound. Butylated hydroxyanisole is a potentially toxic compound.
CAS Number25013-16-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(1,1-Dimethylethyl)-4-methoxy-phenolHMDB
(1,1-Dimethylethyl)-4-methoxyphenol, 9ciHMDB
2(3)-Tert-butyl-4-hydroxyanisoleHMDB
2-(1,1-Dimethylethyl)-4-methoxy-phenolHMDB
2-Butyl-4-hydroxyanisoleHMDB
2-Tert-butyl-4-methoxy-phenolHMDB
2-Tert-butyl-4-methoxyphenolHMDB
3-BHAHMDB
3-t-Butyl-4-hydroxyanisoleHMDB
4-Methoxy-2-tert-butylphenolHMDB
Antioxyne bHMDB
BHAHMDB, MeSH
ButylhydroxyanisoleHMDB, MeSH
EmbanoxHMDB, MeSH
ProtexHMDB
Sustane 1FHMDB
Tenox bhaHMDB, MeSH
Tert-butyl-4-methoxyphenolHMDB
Tert-butylhydroxyanisoleHMDB
Butyl methoxyphenolMeSH
Butylated hydroxyanisoleMeSH
AMIF-72MeSH
Hydroxyanisole, butylatedMeSH
Nipantiox 1-FMeSH
Nipantiox 1FMeSH
AMIF 72MeSH
AMIF72MeSH
Nipantiox 1 FMeSH
(1,1-Dimethylethyl)-4-methoxyphenolMeSH
Methoxyphenol, butylMeSH
(1,1-Dimethylethyl)-4-methoxyphenol, 9CIdb_source
2-tert-Butyl-4-methoxyphenolbiospider
2(3)-tert-Butyl-4-hydroxyanisolebiospider
Antioxyne Bdb_source
Phenol, (1,1-dimethylethyl)-4-methoxy-biospider
Phenol, 2-(1,1-dimethylethyl)-4-methoxy-biospider
Phenol, 2-tert-butyl-4-methoxy-biospider
Tenox BHAdb_source
tert-Butyl-4-methoxyphenoldb_source
tert-Butylhydroxyanisoledb_source
Predicted Properties
PropertyValueSource
logP3.06ChemAxon
pKa (Strongest Acidic)10.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.17 m³·mol⁻¹ChemAxon
Polarizability20.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H32O4
IUPAC name2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol
InChI IdentifierInChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3
InChI KeyCZBZUDVBLSSABA-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(=C(O)C=C1)C(C)(C)C.COC1=C(C=C(O)C=C1)C(C)(C)C
Average Molecular Weight360.4871
Monoisotopic Molecular Weight360.230059512
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • 4-alkoxyphenol
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.30%; H 8.95%; O 17.75%DFC
Melting PointMp 104-105°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSButylated hydroxyanisole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-7980000000-87abe5aa52479d1bd461Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-1c029a60f5731df2a2c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-1c029a60f5731df2a2c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0009000000-1c029a60f5731df2a2c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-067a50384b6cf836b66f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-067a50384b6cf836b66f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0009000000-067a50384b6cf836b66f2016-08-03View Spectrum
NMRNot Available
ChemSpider ID23068
ChEMBL IDNot Available
KEGG Compound IDC15469
Pubchem Compound ID24667
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31848
CRC / DFC (Dictionary of Food Compounds) IDDNB28-K:DNB28-K
EAFUS ID398
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007421
SuperScent IDNot Available
Wikipedia IDButylated_hydroxyanisole
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubbery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference