Showing Compound Amyl salicylate (FDB017995)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:26 UTC

Update date

2015-07-21 06:24:38 UTC

Primary ID

FDB017995

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Amyl salicylate

Description

Amyl salicylate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Amyl salicylate is a sweet, azalea, and chocolate tasting compound. Based on a literature review very few articles have been published on Amyl salicylate.

CAS Number

2050-08-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Amyl salicylic acid	Generator
2-Hydroxybenzoic acid, pentyl ester	HMDB
Benzoic acid, 2-hydroxy-, pentyl ester	HMDB
N-Amyl salicylate	HMDB
Pentyl 2-hydroxybenzoate	HMDB
Pentyl salicylate	HMDB
Salicylic acid, amyl ester	HMDB
Salicylic acid, pentyl ester	HMDB
Pentyl 2-hydroxybenzoic acid	Generator
Amyl salicylate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.72	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	6	ChemAxon
Refractivity	58.54 m³·mol⁻¹	ChemAxon
Polarizability	23.39 Å³	ChemAxon
Number of Rings	1	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

C12H16O3

IUPAC name

pentyl 2-hydroxybenzoate

InChI Identifier

InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3

InChI Key

RANVDUNFZBMTBK-UHFFFAOYSA-N

Isomeric SMILES

CCCCCOC(=O)C1=CC=CC=C1O

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

Classification

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.21%; H 7.74%; O 23.05%	DFC
Melting Point	Not Available
Boiling Point	Boiling Pt : 270 oC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Amyl salicylate, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-94088473a822420e5d55	Spectrum
GC-MS	Amyl salicylate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-88d42e919ce3ddaf593c	Spectrum
GC-MS	Amyl salicylate, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-94088473a822420e5d55	Spectrum
GC-MS	Amyl salicylate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-88d42e919ce3ddaf593c	Spectrum
Predicted GC-MS	Amyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5900000000-823a66674a48d253ed57	Spectrum
Predicted GC-MS	Amyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-5900000000-33d2b1896a365588ad22	Spectrum
Predicted GC-MS	Amyl 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	splash10-0ab9-3390000000-16a4501a287af6526fbb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9410000000-b1ecc556cd46b1ae0d72	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-9100000000-c7dd515aa0b4b10f9b62	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3390000000-3fc0d7bce7ea7261a891	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9830000000-2b5613ccbe75bc35cf83	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-bccef46c0a6addb55791	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-deb65283d2058895d14b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-f836dfca9ffbcdaae82c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-27721a39ab172e66a1bc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-1940000000-28d9c0c19a6a92f6aed6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4900000000-40a0455a04d377b4e023	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-9200000000-4746f1a71dde53191c87	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15465

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

16299

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38604

CRC / DFC (Dictionary of Food Compounds) ID

BLP36-T:LDL02-O

EAFUS ID

209

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

rw1012551

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clover	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
azalea	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Amyl salicylate (FDB017995)

Structure for FDB017995 (Amyl salicylate)