ContaminantDB: PHENETHYL SALICYLATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:59 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007153

Identification

Common Name

PHENETHYL SALICYLATE

Class

Small Molecule

Description

Phenethyl salicylate is used imitation fruit flavour

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phenethyl salicylic acid	Generator
2-Phenylethyl 2-hydroxybenzoate	HMDB
2-Phenylethyl salicylate	HMDB
AKS-bbb/661	HMDB
Benzoic acid, 2-hydroxy-, 2-phenylethyl	HMDB
Benzoic acid, 2-hydroxy-, 2-phenylethyl ester	HMDB
Benzyl carbinyl salicylate	HMDB
Benzylcarbinyl 2-hydroxybenzoate	HMDB
Benzylcarbinyl salicylate	HMDB
beta -Phenylethyl salicylate	HMDB
beta-Phenylethyl salicylate	HMDB
FEMA 2868	HMDB
Phenylethyl salicyalte	HMDB
Phenylethyl salicylate	HMDB
Salicylic acid, phenethyl ester	HMDB
Salicylic acid, phenethyl ester (8ci)	HMDB
2-Phenylethyl 2-hydroxybenzoic acid	Generator
Phenethyl salicylate	MeSH

Chemical Formula

C₁₅H₁₄O₃

Average Molecular Mass

242.270 g/mol

Monoisotopic Mass

242.094 g/mol

CAS Registry Number

87-22-9

IUPAC Name

2-phenylethyl 2-hydroxybenzoate

Traditional Name

2-phenylethyl 2-hydroxybenzoate

SMILES

OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

InChI Key

YNMSDIQQNIRGDP-UHFFFAOYSA-N

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.34	ChemAxon
logS	-3.5	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	5	ChemAxon
Refractivity	69.43 m³·mol⁻¹	ChemAxon
Polarizability	26.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pb9-4900000000-eadf56160c35c6a08145	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pb9-4900000000-eadf56160c35c6a08145	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9800000000-0b5d8d67af066ea2e122	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-6910000000-4bdd52caaa0f0c98d9d3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2790000000-f4fbc51d2dc9882e14a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1910000000-b31fe3de463774a722c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zml-9400000000-e26ad11211886e5af1b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2490000000-e7e3058b1ae4b2011c38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-7920000000-f3e1039822d88268968a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-4871ec2254f772cb2efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fu-0930000000-cd71f88f641fc1c95e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-20af31d78f8a25595189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adl-9600000000-d30f53767c5ecd38602a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2490000000-cb0971c7afa768eb369a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-c0d60c40b32c10b0113a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7afe10b3b8c95d0d4434	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0035019

FooDB ID

FDB013624

Phenol Explorer ID

Not Available

KNApSAcK ID

C00053674

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

56124

ChEBI ID

Not Available

PubChem Compound ID

62332

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

PHENETHYL SALICYLATE (CHEM007153)

Structure for CHEM007153: PHENETHYL SALICYLATE