Showing Compound Hexyl benzoate (FDB020164)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:50 UTC

Update date

2019-11-26 03:18:34 UTC

Primary ID

FDB020164

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl benzoate

Description

Hexyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Hexyl benzoate is a balsam, clean, and fresh tasting compound. Hexyl benzoate has been detected, but not quantified in, several different foods, such as red tea, black tea, milk and milk products, herbal tea, and green tea. This could make hexyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hexyl benzoate.

CAS Number

6789-88-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Hexyl benzoate	HMDB
2-Ethylhexyl-4-hydroxybenzoate	HMDB
Benzoic acid N-hexyl ester	HMDB
Benzoic acid n-hexyl ester	biospider
Benzoic acid, hexyl ester	HMDB
FEMA 3691	HMDB
Hexyl benzoate	db_source
Hexyl benzoic acid	Generator
Hexylbenzoate	HMDB
Hexylester kyseliny benzoove	HMDB

Showing 1 to 10 of 14 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H18O2

IUPAC name

hexyl benzoate

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

Isomeric SMILES

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

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp8.5 138°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.69%; H 8.79%; O 15.51%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0bt9-9800000000-a0160de2555213049374	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-8900000000-f68dec8f8af75af595c8	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-9800000000-75cd7a93b063fca7a7df	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-05fr-4900000000-6277c2ee9ea970dca1b3	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-05fr-2900000000-a8607e4d6d2c756ca304	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-9800000000-dfb349b635d78bc84bca	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-05fr-3900000000-c9118a2ac789e99690dd	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0bt9-9800000000-a0160de2555213049374	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-8900000000-f68dec8f8af75af595c8	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-9800000000-75cd7a93b063fca7a7df	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-05fr-4900000000-6277c2ee9ea970dca1b3	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-05fr-2900000000-a8607e4d6d2c756ca304	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-9800000000-dfb349b635d78bc84bca	Spectrum
GC-MS	Hexyl benzoate, non-derivatized, GC-MS Spectrum	splash10-05fr-3900000000-c9118a2ac789e99690dd	Spectrum
Predicted GC-MS	Hexyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-6900000000-7e077c8cc4093cd6700b	Spectrum
Predicted GC-MS	Hexyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4490000000-99d1930236fb043ddb51	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9510000000-88eeb5b64224480479ea	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-6784dc0d27bc0f0d0b4f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2390000000-0c8c27671578f1f7a21a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4920000000-97b833b13aeef36e99e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-31b547d8a92aaefdd02c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-63d096b3880091d6ca14	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-c114d86fabff69f3f72a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9770000000-8c70a92e1649e860f006	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9700000000-1216e74712e1abd0591b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-1c0249e7bfaf535cdaa5	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40431

CRC / DFC (Dictionary of Food Compounds) ID

DBR03-V:MLL14-I

EAFUS ID

1673

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1013291

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sappy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.