Showing Compound o-Tolyl salicylate (FDB016794)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:39 UTC

Update date

2015-07-20 23:32:37 UTC

Primary ID

FDB016794

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

o-Tolyl salicylate

Description

o-Tolyl 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). o-Tolyl salicylate is an eucalyptus and herbal tasting compound. Based on a literature review very few articles have been published on o-Tolyl salicylate.

CAS Number

617-01-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methylphenyl 2-hydroxybenzoate	HMDB
2-Methylphenyl 2-hydroxybenzoic acid	Generator
2-Methylphenyl salicylate	HMDB
Benzoic acid, 2-hydroxy-, 2-methylphenyl ester	HMDB
Cresyl salicylate, o-	biospider
FEMA 3734	HMDB
O-Cresyl salicylate	HMDB
o-Tolyl salicylate	db_source
O-Tolyl salicylic acid	Generator
Salicylic acid, O-tolyl ester	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.91	ALOGPS
logP	4.49	ChemAxon
logS	-3.3	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	3	ChemAxon
Refractivity	64.88 m³·mol⁻¹	ChemAxon
Polarizability	23.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H12O3

IUPAC name

2-methylphenyl 2-hydroxybenzoate

InChI Identifier

InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3

InChI Key

KITKATPLNVHGFC-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=CC=C1OC(=O)C1=CC=CC=C1O

Average Molecular Weight

228.2433

Monoisotopic Molecular Weight

228.07864425

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
Phenoxy compound
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
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

Role

Industrial application:

Food and nutrition:

Flavoring agent

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 73.67%; H 5.30%; O 21.03%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	o-Tolyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-8900000000-2b34d0d07961531040f0	Spectrum
Predicted GC-MS	o-Tolyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fkc-5910000000-d6333609c153ff8511c2	Spectrum
Predicted GC-MS	o-Tolyl 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	splash10-004i-1390000000-7f15ec24e852cca5ccc3	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-2940000000-02ff954c644855fb17db	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-9300000000-3875344b99188d804ebd	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-24b173aa0c771d714a3e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1490000000-fb41e5a1130b1d6ea1ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-98199a2eec02f3ca3ad8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-ffc35205a9d923943788	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-8b91e4d748ae05fecc71	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9600000000-49ded3a2b86a752c059e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0910000000-fb7fde91c193058006bd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-fd52df1be690ecda1934	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05tf-9300000000-55fbaa90be598a869ee8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55106

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61159

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37667

CRC / DFC (Dictionary of Food Compounds) ID

BLP36-T:KTG49-F

EAFUS ID

3698

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

rw1037761

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

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Flavor	Citations
eucalyptus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference