Showing Compound Ethyl hexadecanoate (FDB001022)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:48 UTC

Update date

2019-11-26 02:55:47 UTC

Primary ID

FDB001022

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl hexadecanoate

Description

Present in various fruits, e.g. apricot, sour cherry, grapefruit, bilberry, guava fruit, melon, pineapple, Chinese quince, ceriman (Monstera deliciosa) etcand is also present in crispbread, clary sage, blackcurrant buds, wines, rice bran, plum brandy, fruit brandy, Bourbon vanilla, beans and salted/pickled plums. Ethyl hexadecanoate is found in many foods, some of which are citrus, guava, cereals and cereal products, and alcoholic beverages.

CAS Number

628-97-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Ethyl cetylate	ChEBI
Ethyl cetylic acid	Generator
Ethyl hexadecanoate	db_source
Ethyl hexadecanoate (ethyl palmitate)	HMDB
Ethyl hexadecanoic acid	Generator
Ethyl N-hexadecanoate	HMDB
Ethyl n-hexadecanoate	biospider
Ethyl palmitate	ChEBI
Ethyl palmitic acid	Generator
Ethylpalmitate	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.6e-05 g/L	ALOGPS
logP	7.78	ALOGPS
logP	6.76	ChemAxon
logS	-6.7	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	16	ChemAxon
Refractivity	86.6 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H36O2

IUPAC name

ethyl hexadecanoate

InChI Identifier

InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3

InChI Key

XIRNKXNNONJFQO-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC

Average Molecular Weight

284.4772

Monoisotopic Molecular Weight

284.271530396

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

palmitate ester (CHEBI:84932 )
long-chain fatty acid ethyl ester (CHEBI:84932 )
Wax monoesters (LMFA07010471 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 191°	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 76.00%; H 12.75%; O 11.25%	DFC
Melting Point	Mp 24° (dimorph.)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl hexadecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-620335ecb09ad3c053f6	Spectrum
GC-MS	Ethyl hexadecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-620335ecb09ad3c053f6	Spectrum
Predicted GC-MS	Ethyl hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06s9-5960000000-3181c6fd6435886a28ea	Spectrum
Predicted GC-MS	Ethyl hexadecanoate, 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	splash10-000i-0190000000-f87c9aa17439038812c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-8790000000-7ca53fdf004c6a8ab238	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9810000000-39f0ffe4abac10b9892e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-1090000000-cce2e3f22b944faecb62	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-3090000000-7de379cb735459430019	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4v-9040000000-b5e1971498e1acfc5559	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2190000000-92544f45d1c345dbce4b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9440000000-7922c49150533de7e139	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-4b8f54a76de060865045	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-cb5cfec98987927126d8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2090000000-92a81d3289cc135c4d6a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9130000000-a624c2c4e58d500ed668	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11860

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12366

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29811

CRC / DFC (Dictionary of Food Compounds) ID

GXZ18-W:BPF67-H

EAFUS ID

1293

Dr. Duke ID

HEXADECANOIC-ACID-ETHYL-ESTER|ETHYL-TRANSHEXADECANOATE|ETHYL-PALMITATE|PALMITIC-ACID-ETHYL-ESTER

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

628-97-7

GoodScent ID

rw1008251

SuperScent ID

Not Available

Wikipedia ID

Palmitic_acid

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

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
Blackberry	Expected but not quantified	Not Available	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf, Dimitris N. Georgilopoulos and Annie N. Gallois. Volatile flavour compounds in heated blackberry juices. Z LebensmUnters Forsch (1987) 185:299-306
Breakfast cereal	Expected but not quantified	Not Available	DFC CODES
Coriander	32.200 - 32.200	32.200	DUKE
German camomile	Expected but not quantified	Not Available	DUKE
Guava	Expected but not quantified	Not Available	DUKE
Sweet marjoram	Expected but not quantified	Not Available	DUKE

Showing 1 to 7 of 7 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
calcium antagonist	48706	Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.	DUKE
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Showing 1 to 2 of 2 entries

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.
creamy	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.
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wax	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
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.