Showing metabocard for 4-(1,1,3,3-Tetramethylbutyl)-phenol (BMDB0096109)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:21 UTC
Update Date2020-04-22 18:56:07 UTC
BMDB IDBMDB0096109
Secondary Accession Numbers
  • BMDB96109
Metabolite Identification
Common Name4-(1,1,3,3-Tetramethylbutyl)-phenol
Description4-(1,1,3,3-Tetramethylbutyl)-phenol, also known as 4-t-octylphenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 4-(1,1,3,3-Tetramethylbutyl)-phenol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-t-OctylphenolKegg
4-(1,1,3,3-Tetramethylbutyl)phenolKegg
p-(1,1,3,3-Tetramethylbutyl)-phenolMeSH
p-Tert-octylphenolMeSH
4-Tertiary-octylphenolMeSH
4-(1,1,3,3-Tetramethylbutyl)phenol (acd/name 4.0)HMDB
Octylphenol PTHMDB
P-(1',1',3', 3'-Tetramethylbutyl)phenolHMDB
P-(1',1',3',3'-Tetramethylbutyl)phenolHMDB
P-(1,1,3,3-Tetramethylbutyl)phenolHMDB
P-(Tert-octyl)-phenolHMDB
P-OctylphenolHMDB
P-Terc.oktylfenolHMDB
Para-tert-octylphenolHMDB
Tert-octylphenol, flakedHMDB
alpha-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)HMDB
a-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)Generator
Α-(p-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)Generator
Chemical FormulaC14H22O
Average Molecular Weight206.3239
Monoisotopic Molecular Weight206.167065326
IUPAC Name4-(2,4,4-trimethylpentan-2-yl)phenol
Traditional Name4-tert-octylphenol
CAS Registry NumberNot Available
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
InChI KeyISAVYTVYFVQUDY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.29ALOGPS
logP4.69ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.93 m³·mol⁻¹ChemAxon
Polarizability24.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-f92b122dd7da7c354da1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-2190000000-c49bfd01ea946c72fc2eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0a4i-0090000000-587e608db055a05c750eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-000i-0920000000-1f2e6c1d05a0843dc24bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-0190000000-fbc10fa8cd95636b2531View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0a4i-0190000000-74392b748884c07a591eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0a4r-0590000000-ea4d2f89515c6b8f33a5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0a4i-0090000000-1fce8ff30d97c03b6153View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0a4i-0090000000-706d0172f177e3fa5688View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-312caab5fa71d0dbc4acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1590000000-554843e16a1b867f1463View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-5900000000-e546135869e4f5ba7231View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-b410576bf25ec1ab460fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-1705cc32a155c97241fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-4930000000-b11aff47964eb8485919View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-2d8ac504a1490d38e7adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-2d8ac504a1490d38e7adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-060c-3910000000-0423436ad62e98639d58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9560000000-47c322d85e30da643e43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9100000000-935fbc45521bfac08de2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9400000000-41a41008b3769ca9c915View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-3900000000-e0acd3551aaaeb8bc0a2View in MoNA
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013825
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010381
KNApSAcK IDNot Available
Chemspider ID8483
KEGG Compound IDC14205
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8814
PDB ID27L
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available