Showing Compound Card for tert-butyl 3-hydroxybenzoate (CDB005705)

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Record Information
Version1.0
Created at2020-04-27 16:47:27 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005705
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nametert-butyl 3-hydroxybenzoate
DescriptionTert-butyl 3-hydroxybenzoate or 3-Hydroxybenzoic acid tert-butyl ester is a hydroxylated derivative of benzoic acid tert-butyl ester. It belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. 3-Hydroxybenzoic acid tert-butyl ester is one of three structural isomers of hydroxybenzoic acid tert-butyl ester wherein the hydroxyl group is substituted at three positions (the ortho, meta and para positions) of the benzene ring. Tert-Butylhydroxybenzoates are found in cannabis smoke. Tert-butyl 3-hydroxybenzoate is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Tert-butyl 3-hydroxybenzoic acidGenerator
Chemical FormulaC11H14O3
Average Molecular Weight194.23
Monoisotopic Molecular Weight194.0943
IUPAC Nametert-butyl 3-hydroxybenzoate
Traditional Nametert-butyl 3-hydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC(C)(C)OC(=O)C1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7,12H,1-3H3
InChI KeyXAOVNTXDHGDNBG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentm-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • M-hydroxybenzoic acid ester
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.28ALOGPS
logP2.73ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.14ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.87 m³·mol⁻¹ChemAxon
Polarizability20.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MStert-butyl 3-hydroxybenzoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID26486383
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13382081
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available