Showing Compound Card for 2-tert-Butylphenol (CDB005535)

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Record Information
Version1.0
Created at2020-04-27 16:30:16 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005535
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-tert-Butylphenol
Description2-Tert-butylphenol or 2-t-Butylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. It is also classified as an alkylbenzene. 2-Tert-butylphenol is one of three structural isomers of butylphenols including 2-, 3- and 4-Tert-butylphenol. 2-Tert-butylphenol exists as a colorless to pale yellow clear liquid that is slightly soluble in water. Butylphenols may be used as intermediates in manufacturing varnish and lacquer resins; as germicidal agents in detergent disinfectants; as pour point depressants, as motor-oil additives; as de-emulsifiers for oil; as soap-antioxidants, plasticizers, fumigants, and insecticides.  2-Tert-butylphenol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-t-ButylphenolMeSH
Chemical FormulaC10H14O
Average Molecular Weight150.22
Monoisotopic Molecular Weight150.1045
IUPAC Name2-tert-butylphenol
Traditional Name2-tert-butylphenol
CAS Registry Number88-18-6
SMILES
CC(C)(C)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
InChI KeyWJQOZHYUIDYNHM-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-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
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
logP3.35ALOGPS
logP3.21ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.64ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.7 m³·mol⁻¹ChemAxon
Polarizability17.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052r-4900000000-db845568958763e54e3c2014-09-20View Spectrum
Predicted GC-MS2-tert-Butylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-0002-0900000000-05641989314666140d092020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-0002-1900000000-805d30f86aa3cc8e24542020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-000w-3900000000-96ef7ebe16ff0a8573ba2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, negativesplash10-000x-8900000000-de7a819405a08db2c7232020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-000x-9500000000-6b3381bbcc9df1cf6b1b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, negativesplash10-0006-9200000000-a94746eba8e2acbca97d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 10V, negativesplash10-001i-2900000000-82047e13502e51e904112020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-001i-1900000000-866e51827d651351bf0b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-001i-2900000000-b191713922c82ffb68822020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-001i-3900000000-cbc9ba7738414f25f9712020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-000x-7900000000-2fca96eb77b95f93c8742020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-0006-9400000000-bf75f579921823d0ebc52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, negativesplash10-0006-9100000000-c9dd2b7811857d8f3e132020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-00kf-9100000000-4d4a39b428888d517f9c2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-371188aa13c3f23ae2762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-cb66e26efa21a27840aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-7900000000-77845352c5fb4cb48cd02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-22e11ad128d3095327182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-799787341853ee9db66d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-5900000000-065e05f8566ffde3262e2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14130
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available