ContaminantDB: Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:46:53 UTC

Update Date

2016-11-09 01:14:28 UTC

Accession Number

CHEM011920

Identification

Common Name

Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tert-butoxy 2-ethylhexyl carbonic acid	Generator
Tert-butylperoxy 2-ethylhexyl carbonic acid	Generator

Chemical Formula

C₁₃H₂₆O₄

Average Molecular Mass

246.347 g/mol

Monoisotopic Mass

246.183 g/mol

CAS Registry Number

34443-12-4

IUPAC Name

tert-butoxy 2-ethylhexyl carbonate

Traditional Name

tert-butoxy 2-ethylhexyl carbonate

SMILES

CCCCC(CC)COC(=O)OOC(C)(C)C

InChI Identifier

InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3

InChI Key

BRQMAAFGEXNUOL-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 acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.022 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4.77	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	66.34 m³·mol⁻¹	ChemAxon
Polarizability	28.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-01ot-4980000000-0cb33c0211ae9aba2e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fu-8900000000-13807b036365151a0156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-da1af5f1b51b32c53c98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-5690000000-4fbe90b7f55bef89bc62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9730000000-8ff46c484745b6fb7f14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05gi-9500000000-1ed759cdb156b94b50e0	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

61931

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

Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester (CHEM011920)

Structure for CHEM011920: Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester