ContaminantDB: 4-Piperidinone, 2,2,6,6-tetramethyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:46:19 UTC

Update Date

2016-11-09 01:15:10 UTC

Accession Number

CHEM015225

Identification

Common Name

4-Piperidinone, 2,2,6,6-tetramethyl-

Class

Small Molecule

Description

2,2,6,6-Tetramethyl-4-piperidinone is found in green vegetables. 2,2,6,6-Tetramethyl-4-piperidinone is isolated from Viola odorata (sweet violet

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,6, 6-Tetramethyl-4-piperidinone	HMDB
2,2,6,6-Tetramethyl-4-oxopiperidine	HMDB
2,2,6,6-Tetramethyl-4-piperidone	HMDB
2,2,6,6-Tetramethyl-g-piperidone	HMDB
2,2,6,6-Tetramethylpiperidin-4-one	HMDB
2,2,6,6-Tetramethylpiperidinone	HMDB
2,2,6,6-Tetramethylpiperidone	HMDB
2,2,6,6-Tetramethylpiperidone-4-toluene-p- sulfonate	HMDB
4-oxo-2,2,6,6-Tetramethyl-4-piperidone	HMDB
4-oxo-2,2,6,6-Tetramethylpiperidine	HMDB
Odoratin?	HMDB
Odoratine	HMDB
Tempidon	HMDB
Tmpone	HMDB
Triacetonamin	HMDB
Triacetonamine	HMDB
Triacetone amine	HMDB
Triacetoneamine	HMDB
Trojacetonoaminy	HMDB
Vincubina	HMDB
Vincubine	HMDB
Tempidon hydrochloride	HMDB
Tempidon 4-methylbenzenesulfonate	HMDB
Tempidon sulfate	HMDB
2,2,6,6-Tetramethylpiperidone-4-toluene-p-sulfonate	HMDB

Chemical Formula

C₉H₁₇NO

Average Molecular Mass

155.237 g/mol

Monoisotopic Mass

155.131 g/mol

CAS Registry Number

826-36-8

IUPAC Name

2,2,6,6-tetramethylpiperidin-4-one

Traditional Name

triacetone amine

SMILES

CC1(C)CC(=O)CC(C)(C)N1

InChI Identifier

InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3

InChI Key

JWUXJYZVKZKLTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinones

Direct Parent

Piperidinones

Alternative Parents

Substituents

Piperidinone
Ketone
Cyclic ketone
Secondary aliphatic amine
Secondary amine
Azacycle
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	19.9 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.18	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	18.61	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.28 m³·mol⁻¹	ChemAxon
Polarizability	18.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0536-9300000000-7e39d8f6bb4027145493	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0536-9300000000-7e39d8f6bb4027145493	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btd-9500000000-6054d66109b53cfd4a5b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-9a72274208611396392b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-8737e9dbfa626f84efd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-07009b2dc27886e58fda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-6900000000-2f22036288c5edcdc725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9100000000-e6ba05d34647c96206fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-4b1d5312c8b70c0ba1f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-225d7d089b0ff1eab3f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-9600000000-055fd7455c182f084f91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-2dd61f17ddc1a944250e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-0900000000-d39d2724ad48aafa6d21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-5b92def7e66197390418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9600000000-4e17935377cb9c87e971	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-bb3fd4ca35a64da356d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-ed6aa5d6c0470a07c8b6	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031179

FooDB ID

FDB003198

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058213

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

12665

ChEBI ID

292773

PubChem Compound ID

13220

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

4-Piperidinone, 2,2,6,6-tetramethyl- (CHEM015225)

Structure for CHEM015225: 4-Piperidinone, 2,2,6,6-tetramethyl-