ContaminantDB: HEXYL BENZOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:55 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM005996

Identification

Common Name

HEXYL BENZOATE

Class

Small Molecule

Description

Hexyl benzoate is found in fruits. Hexyl benzoate is present in fruits of apricot, lingonberry, cowberry, feijoa, peach, sapodilla and other fruits. Also present in Parmesan cheese, butter and black tea. Hexyl benzoate 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
Hexyl benzoic acid	Generator
1-Hexyl benzoate	HMDB
2-Ethylhexyl-4-hydroxybenzoate	HMDB
Benzoic acid N-hexyl ester	HMDB
Benzoic acid, hexyl ester	HMDB
FEMA 3691	HMDB
Hexylbenzoate	HMDB
Hexylester kyseliny benzoove	HMDB
N-Hexyl benzoate	HMDB
N-Hexylbenzoate	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Mass

206.281 g/mol

Monoisotopic Mass

206.131 g/mol

CAS Registry Number

6789-88-4

IUPAC Name

hexyl benzoate

Traditional Name

benzoic acid, hexyl ester

SMILES

CCCCCCOC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChI Key

UUGLJVMIFJNVFH-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

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	0.0099 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.19	ChemAxon
logS	-4.3	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	7	ChemAxon
Refractivity	61.16 m³·mol⁻¹	ChemAxon
Polarizability	24.66 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bt9-9800000000-a0160de2555213049374	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-8900000000-f68dec8f8af75af595c8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9800000000-75cd7a93b063fca7a7df	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-4900000000-6277c2ee9ea970dca1b3	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-05fr-2900000000-a8607e4d6d2c756ca304	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9800000000-dfb349b635d78bc84bca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-3900000000-c9118a2ac789e99690dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bt9-9800000000-a0160de2555213049374	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-8900000000-f68dec8f8af75af595c8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9800000000-75cd7a93b063fca7a7df	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-4900000000-6277c2ee9ea970dca1b3	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-05fr-2900000000-a8607e4d6d2c756ca304	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9800000000-dfb349b635d78bc84bca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-3900000000-c9118a2ac789e99690dd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6900000000-7e077c8cc4093cd6700b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0a4i-4490000000-99d1930236fb043ddb51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9510000000-88eeb5b64224480479ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-6784dc0d27bc0f0d0b4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2390000000-0c8c27671578f1f7a21a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4920000000-97b833b13aeef36e99e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-31b547d8a92aaefdd02c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-63d096b3880091d6ca14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-c114d86fabff69f3f72a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9770000000-8c70a92e1649e860f006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9700000000-1216e74712e1abd0591b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-1c0249e7bfaf535cdaa5	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

HMDB0040431

FooDB ID

FDB020164

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055911

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21738

ChEBI ID

Not Available

PubChem Compound ID

23235

Kegg Compound ID

C14716

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.

HEXYL BENZOATE (CHEM005996)

Structure for CHEM005996: HEXYL BENZOATE