ContaminantDB: Peroxydicarbonic acid, bis[4-(1,1-dimethylethyl)cyclohexyl] ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:21:23 UTC

Update Date

2016-11-09 01:14:11 UTC

Accession Number

CHEM010375

Identification

Common Name

Peroxydicarbonic acid, bis[4-(1,1-dimethylethyl)cyclohexyl] 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
BBPD	MeSH
Bis(4-tert-butylcyclohexyl)peroxydicarbonate	MeSH

Chemical Formula

C₂₂H₃₈O₆

Average Molecular Mass

398.540 g/mol

Monoisotopic Mass

398.267 g/mol

CAS Registry Number

15520-11-3

IUPAC Name

4-tert-butylcyclohexyl {[(4-tert-butylcyclohexyl)oxy]carbonyl}oxy carbonate

Traditional Name

4-tert-butylcyclohexyl {[(4-tert-butylcyclohexyl)oxy]carbonyl}oxy carbonate

SMILES

CC(C)(C)C1CCC(CC1)OC(=O)OOC(=O)OC1CCC(CC1)C(C)(C)C

InChI Identifier

InChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3

InChI Key

NOBYOEQUFMGXBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Not Available

Direct Parent

Organic carbonic acids and derivatives

Alternative Parents

Substituents

Carbonic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.00023 g/L	ALOGPS
logP	6.53	ALOGPS
logP	7.31	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.05 m³·mol⁻¹	ChemAxon
Polarizability	44.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-000b-0907000000-bf3a31e6be88009bfb19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-4945000000-91872dcea852f854415b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001s-9600000000-6272b9163c9ef71fcd7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0359000000-1633325da7de61638282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4m-1921000000-2af93b876a489d18073f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1910000000-b05570f78fd4c195d872	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

84964

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

Peroxydicarbonic acid, bis[4-(1,1-dimethylethyl)cyclohexyl] ester (CHEM010375)

Structure for CHEM010375: Peroxydicarbonic acid, bis[4-(1,1-dimethylethyl)cyclohexyl] ester