Showing Compound Trimethylaminoacetone (FDB028921)

Record Information

Version

1.0

Creation date

2011-09-21 01:47:20 UTC

Update date

2015-07-21 06:59:34 UTC

Primary ID

FDB028921

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Trimethylaminoacetone

Description

Trimethylaminoacetone belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O group. Trimethylaminoacetone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trimethylaminoacetone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Trimethylaminoacetone.

CAS Number

13429-97-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2-Oxopropyl)trimethylammonium	HMDB, MeSH
Acetonyltrimethylammonium	HMDB
Acetonyltrimethylammonium hydroxide	MeSH, HMDB
N,N,N-Trimethyl-2-oxo-1-propanaminium	HMDB
N,N,N-trimethyl-2-oxo-1-Propanaminium	hmdb

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	17.77	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.54 m³·mol⁻¹	ChemAxon
Polarizability	13.57 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

C6H14NO

IUPAC name

trimethyl(2-oxopropyl)azanium

InChI Identifier

InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1

InChI Key

LFWNPKYGVKNNAB-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C[N+](C)(C)C

Average Molecular Weight

116.1815

Monoisotopic Molecular Weight

116.107539075

Classification

Description

Belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-amino ketones

Alternative Parents

Substituents

Tetraalkylammonium salt
Quaternary ammonium salt
Alpha-aminoketone
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-5621 )

Ontology

Disposition

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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	Not Available
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
Predicted GC-MS	Trimethylaminoacetone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kfx-9300000000-e22d0b09ad5c3d0fd7e6	Spectrum
Predicted GC-MS	Trimethylaminoacetone, 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	splash10-014i-3900000000-4c23cb2191e128176186	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-f844d594d5ed468ae12c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-9000000000-5f636c3cf02527432113	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-7268294b32e366098fa2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-9200000000-8d9d01206ee4fb17404f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0ce7f0962083e9d70d52	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

133796

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

151806

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12296

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Not Available

GoodScent ID

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Trimethylaminoacetone (FDB028921)

Structure for FDB028921 (Trimethylaminoacetone)