ContaminantDB: EUGENYL BENZOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:38 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005720

Identification

Common Name

EUGENYL BENZOATE

Class

Small Molecule

Description

Eugenyl benzoate is found in herbs and spices. Eugenyl benzoate is a constituent of Perilla frutescens and the leaves of Dalmatian sage (Salvia officinalis). Eugenyl benzoate is a flavouring agent

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Eugenyl benzoic acid	Generator
2-Methoxy-4-(2-propenyl)phenyl benzoate	HMDB
4-Allyl-2-methoxyphenyl benzoate	HMDB
Benzoyl eugenol	HMDB
Eugenol benzoate	HMDB
FEMA 2471	HMDB
P-Eugenol, benzoate	HMDB
Phenol, 2-methoxy-4-(2-propen-1-yl)-, 1-benzoate	HMDB
Phenol, 2-methoxy-4-(2-propenyl)-, benzoate	HMDB
Phenol, 4-allyl-2-methoxy-, benzoate	HMDB
Phenol, 4-allyl-2-methoxy-, benzoate (8ci)	HMDB
2-Methoxy-4-(prop-2-en-1-yl)phenyl benzoic acid	Generator

Chemical Formula

C₁₇H₁₆O₃

Average Molecular Mass

268.307 g/mol

Monoisotopic Mass

268.110 g/mol

CAS Registry Number

531-26-0

IUPAC Name

2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate

Traditional Name

2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate

SMILES

COC1=C(OC(=O)C2=CC=CC=C2)C=CC(CC=C)=C1

InChI Identifier

InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3

InChI Key

ZOGNBLKDKPCKGB-UHFFFAOYSA-N

Chemical Taxonomy

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
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	0.0041 g/L	ALOGPS
logP	4.23	ALOGPS
logP	4.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.61 m³·mol⁻¹	ChemAxon
Polarizability	29.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0a4i-0900000000-d69280ec09128f0ae4f3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0006-0941000000-3bd383b4c3be332361cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0911100000-5e96ef5e13b39ac5730f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0690000000-d544ea9ffaa7aa0449f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aos-1930000000-417994551e57ef8ea034	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5900000000-33419990d4f460192cb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-87b4f06ae0bdda655f17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01di-3980000000-9a5971c7935a72d31ca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fi1-5900000000-1064b308bea8bea67492	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-eb5ab50d4e4aa7151b60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-1390000000-ccd338fef71217893faf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-7910000000-3d0f78c588c415fa48ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-0390000000-ebfaedbdd626a23e0eae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1930000000-41a88c4e97ce81a35816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kxr-9700000000-3f5edd073f61a2188682	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

HMDB0032056

FooDB ID

FDB008763

Phenol Explorer ID

Not Available

KNApSAcK ID

C00053971

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

56151

ChEBI ID

Not Available

PubChem Compound ID

62362

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.

EUGENYL BENZOATE (CHEM005720)

Structure for CHEM005720: EUGENYL BENZOATE