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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:00 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041314
Secondary Accession Numbers
  • HMDB41314
Metabolite Identification
Common Name4-tert-Butylphenyl salicylate
Description4-tert-Butylphenyl salicylate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 4-tert-Butylphenyl salicylate.
Structure
Data?1563863649
Synonyms
ValueSource
4-Tert-butylphenyl salicylic acidGenerator
Benzoic acid, 2-hydroxy-, 4-(1,1-dimethylethyl)phenyl esterHMDB
P-Terc.butylfenylester kyseliny salicyloveHMDB
P-Tert-butylphenyl salicylateHMDB
P-Tert-butylphenylsalicylateHMDB
Salicyclic acid P-tert-butylphenyl esterHMDB
Salicylic acid P-tert-butylphenyl esterHMDB
Salicylic acid, P-tert-butylphenyl esterHMDB
Seesorb 202HMDB
Sumisorb 90HMDB
UV absorber NL 3HMDB
UV absorber nl/3HMDB
Viosorb 90HMDB
4-Tert-butylphenyl 2-hydroxybenzoic acidGenerator
4-TBPS CompoundMeSH
4-Tert-butylphenyl salicylateMeSH
Chemical FormulaC17H18O3
Average Molecular Weight270.323
Monoisotopic Molecular Weight270.125594442
IUPAC Name4-tert-butylphenyl 2-hydroxybenzoate
Traditional Name4-tert-butylphenyl 2-hydroxybenzoate
CAS Registry Number87-18-3
SMILES
CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1
InChI Identifier
InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3
InChI KeyDBOSBRHMHBENLP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • O-hydroxybenzoic acid ester
  • Benzoate ester
  • Salicylic acid or derivatives
  • Phenol ester
  • Benzoic acid or derivatives
  • Phenylpropane
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point65 - 66 °CNot Available
Boiling Point367.00 to 368.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.88 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.708 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP4.97ALOGPS
logP5.53ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity78.51 m³·mol⁻¹ChemAxon
Polarizability30.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.77331661259
DarkChem[M-H]-166.92131661259
DeepCCS[M+H]+171.62830932474
DeepCCS[M-H]-169.2730932474
DeepCCS[M-2H]-202.15630932474
DeepCCS[M+Na]+177.72130932474
AllCCS[M+H]+162.432859911
AllCCS[M+H-H2O]+158.732859911
AllCCS[M+NH4]+165.732859911
AllCCS[M+Na]+166.732859911
AllCCS[M-H]-168.132859911
AllCCS[M+Na-2H]-167.632859911
AllCCS[M+HCOO]-167.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-tert-Butylphenyl salicylateCC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C12708.5Standard polar33892256
4-tert-Butylphenyl salicylateCC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C12069.5Standard non polar33892256
4-tert-Butylphenyl salicylateCC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C12102.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-tert-Butylphenyl salicylate,1TMS,isomer #1CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O[Si](C)(C)C)C=C12224.9Semi standard non polar33892256
4-tert-Butylphenyl salicylate,1TBDMS,isomer #1CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C=C12460.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-279b8df617b2160010b52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (1 TMS) - 70eV, Positivesplash10-0006-1900000000-d002831ac693464c142c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-3910000000-65bc896fe02110b9a6e02014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Positive-QTOFsplash10-00di-1390000000-b099a326e58030571c6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Positive-QTOFsplash10-00di-2950000000-5f443c25384ff3dcb2342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Positive-QTOFsplash10-0uk9-9600000000-dcf385b2046b0766184f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Negative-QTOFsplash10-014i-0190000000-773cd020857c0050c2672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Negative-QTOFsplash10-014i-0490000000-12581fb13b9890b7020c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Negative-QTOFsplash10-00l5-4900000000-534827d71476c4371c632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Negative-QTOFsplash10-0002-1900000000-c5b0f2971725dd6bf1e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Negative-QTOFsplash10-0002-1900000000-5f997da40d582923393b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Negative-QTOFsplash10-001i-2900000000-b17f193c90c2e4c458052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Positive-QTOFsplash10-00di-0490000000-23ac4abe1d98bb5821482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Positive-QTOFsplash10-00dl-7910000000-65e2978fc987c815f2172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Positive-QTOFsplash10-00rl-9500000000-76ff879c08d0b48b8f392021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021233
KNApSAcK IDNot Available
Chemspider ID59965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66597
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1465571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .