Showing Compound 4-tert-Butylphenyl salicylate (FDB021233)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:33 UTC

Update date

2015-07-21 06:51:28 UTC

Primary ID

FDB021233

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-tert-Butylphenyl salicylate

Description

4-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.

CAS Number

87-18-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4-TBPS Compound	MeSH
4-Tert-butylphenyl 2-hydroxybenzoic acid	Generator
4-Tert-butylphenyl salicylate	MeSH
4-tert-Butylphenyl salicylate	biospider
4-Tert-butylphenyl salicylic acid	Generator
Benzoic acid, 2-hydroxy-, 4-(1,1-dimethylethyl)phenyl ester	HMDB
P-Terc.butylfenylester kyseliny salicylove	HMDB
P-terc.butylfenylester kyseliny salicylove	biospider
P-Tert-butylphenyl salicylate	HMDB
P-tert-butylphenyl salicylate	biospider

Showing 1 to 10 of 25 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.97	ALOGPS
logP	5.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.51 m³·mol⁻¹	ChemAxon
Polarizability	30.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H18O3

IUPAC name

4-tert-butylphenyl 2-hydroxybenzoate

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 Key

DBOSBRHMHBENLP-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1

Average Molecular Weight

270.323

Monoisotopic Molecular Weight

270.125594442

Classification

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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.53%; H 6.71%; O 17.76%	DFC
Melting Point	Mp 65-66°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00di-3910000000-65bc896fe02110b9a6e0	2014-09-20	View Spectrum
Predicted GC-MS	4-tert-Butylphenyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-0900000000-279b8df617b2160010b5	Spectrum
Predicted GC-MS	4-tert-Butylphenyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-1900000000-d002831ac693464c142c	Spectrum
Predicted GC-MS	4-tert-Butylphenyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-tert-Butylphenyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1390000000-b099a326e58030571c6f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2950000000-5f443c25384ff3dcb234	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-9600000000-dcf385b2046b0766184f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-773cd020857c0050c267	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0490000000-12581fb13b9890b7020c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l5-4900000000-534827d71476c4371c63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-c5b0f2971725dd6bf1e5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-5f997da40d582923393b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2900000000-b17f193c90c2e4c45805	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0490000000-23ac4abe1d98bb582148	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-7910000000-65e2978fc987c815f217	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00rl-9500000000-76ff879c08d0b48b8f39	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

59965

ChEMBL ID

CHEMBL3186746

KEGG Compound ID

Not Available

Pubchem Compound ID

66597

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41314

CRC / DFC (Dictionary of Food Compounds) ID

BLP36-T:NNL75-A

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4-tert-Butylphenyl salicylate (FDB021233)

Structure for FDB021233 (4-tert-Butylphenyl salicylate)