ContaminantDB: Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-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 04:10:46 UTC

Update Date

2026-04-17 18:06:54 UTC

Accession Number

CHEM013261

Identification

Common Name

Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]propanedioic acid	Generator

Chemical Formula

C₄₂H₇₂N₂O₅

Average Molecular Mass

685.047 g/mol

Monoisotopic Mass

684.544 g/mol

CAS Registry Number

63843-89-0

IUPAC Name

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]propanedioate

Traditional Name

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]propanedioate

SMILES

CCCCC(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1

InChI Identifier

InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3

InChI Key

FLPKSBDJMLUTEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Piperidine
Fatty acyl
Carboxylic acid ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.00018 g/L	ALOGPS
logP	7.79	ALOGPS
logP	9.11	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	202.54 m³·mol⁻¹	ChemAxon
Polarizability	82.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0310119000-0419876c80cd9a560f2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-9740217000-8476909aeeae190189db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9311001000-c845a0e70360b1acb361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0200309000-6c6236137323cfc6452b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015i-0350915000-466650f8231209e54b01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ei-3932120000-31e33038b6f9b4aea0ba	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

93348

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

Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester (CHEM013261)

Structure for CHEM013261: Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester