Hmdb loader
Show more...Show more...Show more...
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
Thumb
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
Predicted Chromatographic Properties
Spectra
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.. .