Showing Compound Propyl hexanoate (FDB012451)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:11 UTC

Update date

2020-09-17 15:35:14 UTC

Primary ID

FDB012451

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propyl hexanoate

Description

Hexanoic acid, propyl ester or propyl hexanoate, also known as propyl caproate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. A hexanoate ester obtained by the formal condensation of the carboxyl group of hexanoic acid (caproic acid) with propan-1-ol. Hexanoic acid, propyl ester is a very hydrophobic molecule, practically insoluble in water. Propyl hexanoate is a sweet, fruity, and green tasting compound. It has been detected, but not quantified, in several different foods, such as alcoholic beverages, milk and milk products, fruits, asian pears, and sweet cherries.

CAS Number

626-77-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Caproate propyl ester	Generator
Caproic acid propyl ester	ChEBI
Caproyl acid propyl ester	ChEBI
FEMA 2949	HMDB
Hexanoate propyl ester	Generator
Hexanoic acid propyl ester	ChEBI
Hexanoic acid, propyl ester	HMDB
N-Propyl hexanoate	HMDB
N-propyl hexanoate	biospider
N-Propyl hexanoaten	ChEBI

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	3.3	ALOGPS
logP	2.84	ChemAxon
logS	-2.6	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	19.4 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

propyl hexanoate

InChI Identifier

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

InChI Key

HTUIWRWYYVBCFT-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OCCC

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:87365 )
Wax monoesters (LMFA07010435 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 187° (185.5°)	DFC
Charge	Not Available
Density	d254 0.86	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 -69°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Propyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-78e2f22b459e7b745a6c	Spectrum
GC-MS	Propyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-78e2f22b459e7b745a6c	Spectrum
Predicted GC-MS	Propyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05bg-9100000000-6950cce73901efdb88de	Spectrum
Predicted GC-MS	Propyl hexanoate, 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-4900000000-285a3d5390dd4977108a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-9200000000-0ec108b61260c654c9b1	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-f7cee0d3b004231162f8	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-6900000000-c537c5b630b15b3e3ca9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066s-9700000000-f24ab3470ecf62aa5f82	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mp-9100000000-0a8339d9b27a6e82fe25	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05tg-9200000000-f05b25925ee91b42c409	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-61e2a0af99b931345ff7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-19651ed4f949923d5cdd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-77bff7da6594c7706cb9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9000000000-8885c94356529fb9efa2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-da64381a314f23432a96	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11790

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12293

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34165

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:HGY33-O

EAFUS ID

3221

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

626-77-7

GoodScent ID

rw1034141

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
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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.
juicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.