ContaminantDB: Ethyl benzoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:23:09 UTC

Update Date

2026-03-31 16:40:01 UTC

Accession Number

CHEM003891

Identification

Common Name

Ethyl benzoate

Class

Small Molecule

Description

Ethyl benzoate is found in alcoholic beverages. Ethyl benzoate is found in various fruits, e.g. apple, banana, sweet cherry. Also present in milk, butter, wines, black tea, bourbon vanilla and fruit brandies. Ethyl benzoate is a flavouring agent As with many volatile esters, ethyl benzoate has a pleasant odor. It is a component of some artificial fruit flavors. Ethyl benzoate is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Flavouring Agent
Food Toxin
Industrial/Workplace Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin
Solvent

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Benzoic acid ethyl ester	ChEBI
Benzoic acid, ethyl ester	ChEBI
Benzoic ether	ChEBI
Benzoyl ethyl ether	ChEBI
Ethyl benzenecarboxylate	ChEBI
Benzoate ethyl ester	Generator
Benzoate, ethyl ester	Generator
Ethyl benzenecarboxylic acid	Generator
Ethyl benzoic acid	Generator
2,4-Dihydroxy-6-methylbenzoate	HMDB
2,4-Dihydroxy-6-methylbenzoic acid	HMDB
2-Methoxy-1-phenyl-ethanone	HMDB
4,6-Dihydroxy-O-toluic acid	HMDB
Benzoic acid, C12-13-alkyl esters	HMDB
Benzoic acid, C14-15-alkyl esters	HMDB
Benzoic acid, C9-11-alkyl esters	HMDB
Benzoic acid,ethyl ester	HMDB
Ethylester kyseliny benzoove	HMDB
FEMA 2422	HMDB
O-Orsellinic acid	HMDB
Orsellinate	HMDB

Chemical Formula

C₉H₁₀O₂

Average Molecular Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

93-89-0

IUPAC Name

ethyl benzoate

Traditional Name

ethyl benzoate

SMILES

CCOC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI Key

MTZQAGJQAFMTAQ-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

Benzoate ester
Benzoyl
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

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-34 °C
Boiling Point	213°C (415.4°F)
Solubility	0.72 mg/mL at 25 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.33	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.83 m³·mol⁻¹	ChemAxon
Polarizability	16.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-2900000000-37faa5967536e1c37df1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-5900000000-c9d5dba851f474dd9456	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-5900000000-240d67885345369282f3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-5b05b2c2170f6252ca9a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-1900000000-4dfdb3091a0b0e276d97	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0ab9-2900000000-642cce491cf1fc2d7784	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pdi-7900000000-da9006b983d81f077196	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pdi-8900000000-44a1b5b320f6a221cb8a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-1900000000-f9719df41d062495f650	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-2900000000-37faa5967536e1c37df1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-5900000000-c9d5dba851f474dd9456	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-5900000000-240d67885345369282f3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-5b05b2c2170f6252ca9a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-1900000000-4dfdb3091a0b0e276d97	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0ab9-2900000000-642cce491cf1fc2d7784	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pdi-7900000000-da9006b983d81f077196	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pdi-8900000000-44a1b5b320f6a221cb8a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-1900000000-f9719df41d062495f650	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-5e6280da53233e98e415	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	splash10-0udi-0900000000-86368d5a557887feaf32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-1900000000-b8ded68691c400a7c3ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8900000000-58fb24e660c8d2bff189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-ddca82f0ff01b64c98d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f92-3900000000-dab9271d0d827cbe329c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-36b3029eb6eec5567af5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-20bd5ddcafdc7ff644b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-d120db94c385cdc93275	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-2900000000-345e7e905026a0d866d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-5900000000-e1fcea40403e16c81fc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-8900000000-8279275c91418beaccbe	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-4900000000-b14d01178eaee5ec18d3	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum