Showing Compound Hexyl propionate (FDB013123)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:32 UTC

Update date

2019-11-26 03:08:00 UTC

Primary ID

FDB013123

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl propionate

Description

Hexyl propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl propionate is a fruity, green, and melon tasting compound. Hexyl propionate has been detected, but not quantified in, a few different foods, such as apples (Malus pumila), asian pears (Pyrus pyrifolia), and sweet cherries (Prunus avium). This could make hexyl propionate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexyl propionate.

CAS Number

2445-76-3

Structure

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

Synonyms

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Synonym	Source
1-Hexyl propanoate	HMDB
1-Hexyl propionate	HMDB
FEMA 2576	HMDB
Hexyl propanoate	HMDB
Hexyl propionate	db_source
Hexyl propionic acid	Generator
N-Hexyl N-propionate	HMDB
N-hexyl n-propionate	biospider
N-Hexyl propionate	HMDB
N-hexyl propionate	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	3.42	ALOGPS
logP	2.84	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7	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	45.12 m³·mol⁻¹	ChemAxon
Polarizability	19.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18O2

IUPAC name

hexyl propanoate

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

InChI Key

GOKKOFHHJFGZHW-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC(=O)CC

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propanoate ester (CHEBI:87549 )
fatty acid ester (CHEBI:87549 )
Wax monoesters (LMFA07010413 )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Biofluid and excreta:

Feces

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	Bp 185-186° (180°)	DFC
Charge	Not Available
Density	d154 0.87	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 68.31%; H 11.46%; O 20.22%	DFC
Melting Point	Mp -57.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hexyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9000000000-1dbab7526fdc13ab4997	Spectrum
GC-MS	Hexyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9000000000-1dbab7526fdc13ab4997	Spectrum
Predicted GC-MS	Hexyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9000000000-65d20ee65d99592d94f5	Spectrum
Predicted GC-MS	Hexyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexyl propionate, 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-6900000000-e66cc25617d5a6a4db74	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9100000000-696adf852c4b27167ca3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-70cbfae32d3ffd850667	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-8900000000-9916490f24eec9fe51cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9200000000-030c2ba7e3af051ff0fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-453a09378a6641951a55	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-c7c64cf0f0d8ffc062d7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-3f4213d1dc84cc382939	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-e60c54e4a44caf917bf5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-4a6bca6df3ce76f5ab67	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-5bba0eed9cbab18b3dfd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9000000000-b44129ce16d5e41044a3	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

79806

ChEMBL ID

CHEMBL3186132

KEGG Compound ID

Not Available

Pubchem Compound ID

88454

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34606

CRC / DFC (Dictionary of Food Compounds) ID

DBR03-V:HOT01-I

EAFUS ID

1696

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

rw1008601

SuperScent ID

88454

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

Apple	Expected but not quantified	Not Available	Robert A. Flath, Dale Robert. Black, Dante G. Guadagni, William H. McFadden, and Thomas H. Schultz. Identification and Organoleptic Evaluation of Compounds in Delicious Apple Essence. J. Agric. Food Chem., 1967, 15 (1), pp 29-35. DOI: 10.1021/jf60149a032
Asian pear	Expected but not quantified	Not Available	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Sweet cherry	Expected but not quantified	Not Available	J. P. Mattheis, D. A. Buchanan, and J. K. Fellman Volatile Constituents of Bing Sweet Cherry Fruit following Controlled Atmosphere Storage. J. Agric. Food Chem. 1997, 45, 212-216

Showing 1 to 3 of 3 entries

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
fruit	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rotting	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.