Showing Compound 2-Hexadecanone (FDB003052)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:38 UTC

Update date

2020-02-24 19:10:40 UTC

Primary ID

FDB003052

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexadecanone

Description

2-Hexadecanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-hexadecanone is considered to be an oxygenated hydrocarbon. 2-Hexadecanone is a fruity tasting compound. 2-Hexadecanone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, cauliflowers (Brassica oleracea var. botrytis), and fats and oils. This could make 2-hexadecanone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Hexadecanone.

CAS Number

18787-63-8

Structure

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

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.93	ALOGPS
logP	6.14	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	76.03 m³·mol⁻¹	ChemAxon
Polarizability	33.28 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

C16H32O

IUPAC name

hexadecan-2-one

InChI Identifier

InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3

InChI Key

XCXKZBWAKKPFCJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCC(C)=O

Average Molecular Weight

240.4247

Monoisotopic Molecular Weight

240.245315646

Classification

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000187 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp100 130-131°	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 79.93%; H 13.41%; O 6.65%	DFC
Melting Point	Mp 43-43.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Hexadecanone, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-5d631cf5b1a8da2be734	Spectrum
GC-MS	2-Hexadecanone, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-5d631cf5b1a8da2be734	Spectrum
Predicted GC-MS	2-Hexadecanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-db02ace6901567141895	Spectrum
Predicted GC-MS	2-Hexadecanone, 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	splash10-006x-0190000000-33d51b5e180f2f3fb027	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ec-8970000000-cf55165a4cd16b4a1afa	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-2312a44e3eb1e49be9cc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-9c9358d76cb28d82c1ae	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2190000000-fb99bfbdb63b0affa739	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9310000000-14f00fb6682f69357e25	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e9cfd21030307afc8fbd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-b0e71c72708b26df76ed	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9210000000-6f6c1fd26287261b5601	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-8390000000-09e77ecbe3c7da35e582	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-9000000000-0447b5175654878076fa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-95317356a1796078c3fa	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

27203

ChEMBL ID

CHEMBL3273568

KEGG Compound ID

Not Available

Pubchem Compound ID

29251

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31052

CRC / DFC (Dictionary of Food Compounds) ID

CQD65-N:CQD65-N

EAFUS ID

Not Available

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

18787-63-8

GoodScent ID

rw1176351

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

Cauliflower	Expected but not quantified	Not Available	L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier. Volatile constituents from Romanesco cauliflower. Food Chemistry 80 (2003) 353-358

Showing 1 to 1 of 1 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	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.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference