ContaminantDB: Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:59:08 UTC

Update Date

2026-04-03 00:10:21 UTC

Accession Number

CHEM012639

Identification

Common Name

Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester

Class

Small Molecule

Description

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Tinuvin 123	MeSH
BTMPS CPD	MeSH
Bis(2,2,6,6-tetramethyl-4-piperidinyl)sebacate	MeSH
Tinuvin 770	MeSH
Bis(2,2,6,6-tetramethyl-4-piperidyl)sebacate	MeSH
Bis-TMP-10	MeSH

Chemical Formula

C₂₈H₅₂N₂O₄

Average Molecular Mass

480.734 g/mol

Monoisotopic Mass

480.393 g/mol

CAS Registry Number

52829-07-9

IUPAC Name

bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate

Traditional Name

tinuvin 770

SMILES

CC1(C)CC(CC(C)(C)N1)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1

InChI Identifier

InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3

InChI Key

XITRBUPOXXBIJN-UHFFFAOYSA-N

Chemical Taxonomy

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
Dicarboxylic acid or derivatives
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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	0.0012 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.64	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	10.69	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.22 m³·mol⁻¹	ChemAxon
Polarizability	58.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-1513900000-9410c3bb7af97201afe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-3911100000-b8a9ebeee060adcb7d9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9630000000-80e74483967e1a4ff336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0501900000-6e99f5eee30e18b47ebb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0902200000-bdecc8f07e538dfa971c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-2900000000-d7776433f17dfd56cf5e	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

164282

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester (CHEM012639)

Structure for CHEM012639: Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester