ContaminantDB: PHENETHYL ANTHRANILATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:50 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007138

Identification

Common Name

PHENETHYL ANTHRANILATE

Class

Small Molecule

Description

2-Phenylethyl 2-aminobenzoate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phenylethyl 2-aminobenzoic acid	Generator
2-Phenylethyl anthranilate	HMDB
2-Phenylethyl O-aminobenzoate	HMDB
2-Phenylethyl-O-aminobenzoate	HMDB
Anthranilic acid, phenethyl ester	HMDB
Anthranilic acid, phenylethyl ester	HMDB
Benzoic acid, 2-amino-, 2-phenylethyl ester	HMDB
Benzyl carbinyl anthranilate	HMDB
Benzylcarbinyl anthranilate	HMDB
beta -Phenethyl-O-aminobenzoate	HMDB
beta -Phenylethyl anthranilate	HMDB
beta-Phenethyl O-aminobenzoate	HMDB
beta-Phenethyl-O-aminobenzoate	HMDB
beta-Phenylethyl anthranilate	HMDB
FEMA 2859	HMDB
Phenethyl anthranilate	HMDB
Phenylethyl anthranilate	HMDB
Phenethyl anthranilic acid	Generator

Chemical Formula

C₁₅H₁₅NO₂

Average Molecular Mass

241.285 g/mol

Monoisotopic Mass

241.110 g/mol

CAS Registry Number

133-18-6

IUPAC Name

2-phenylethyl 2-aminobenzoate

Traditional Name

2-phenylethyl 2-aminobenzoate

SMILES

NC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2

InChI Key

PXWNBAGCFUDYBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen 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	0.018 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	2.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.15 m³·mol⁻¹	ChemAxon
Polarizability	26.64 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9700000000-6c26d212a5d742a5d6a3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-2900000000-ad3466562eaae71e8479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0pb9-4900000000-9210ef179a20c8642958	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-0910000000-816b76185995917ea455	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0pb9-9800000000-5513b4055088b0096290	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0pb9-4900000000-98d88912915da0d85a6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0ab9-0940000000-f79c77a97f67ea16b300	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0920000000-d3a0f33a7edc011317f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-2900000000-aa16e8fcf2988f9128ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-0910000000-f175a7ef922934d3970d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-1490000000-2a3ccaa8accb78b5097e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1920000000-d5fb9c92293e9a79234a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1093-9400000000-10c111659635421d30c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3490000000-1637f479cfd46d5d501f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-8920000000-191b1a3cb0428b0a8d82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-afe21cb01c6b7a32ce8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0930000000-e26dc354d012f99382b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-f22cb96ffff5a4e74d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9400000000-2f9f7819a8c452f6cd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1290000000-23dfc38f232faf2a9588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-669b5b18afc4eb12a30b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	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

HMDB0037696

FooDB ID

FDB016824

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8296

ChEBI ID

Not Available

PubChem Compound ID

8615

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 ANTHRANILATE (CHEM007138)

Structure for CHEM007138: PHENETHYL ANTHRANILATE