ContaminantDB: bis(2-ethylhexyl) carbonate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:15:27 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045424

Identification

Common Name

bis(2-ethylhexyl) carbonate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Bis(2-ethylhexyl) carbonic acid	Generator

Chemical Formula

C₁₇H₃₄O₃

Average Molecular Mass

286.456 g/mol

Monoisotopic Mass

286.251 g/mol

CAS Registry Number

14858-73-2

IUPAC Name

bis(2-ethylhexyl) carbonate

Traditional Name

di-2-ethylhexyl carbonate

SMILES

CCCCC(CC)COC(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C17H34O3/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3

InChI Key

PXTQQOLKZBLYDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Carbonic acid diesters

Direct Parent

Carbonic acid diesters

Alternative Parents

Substituents

Carbonic acid diester
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	0.00021 g/L	ALOGPS
logP	6.74	ALOGPS
logP	6.59	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	83.33 m³·mol⁻¹	ChemAxon
Polarizability	36.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	splash10-01p9-0690000000-9b9f361d0360dcb7dab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5910000000-6622e9e63056aa950e3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-f7c6b3847444d957f3d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0590000000-335e1a66465d45a7cf0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1910000000-4fb40757d9c6e15c3d80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9410000000-9cdf262873b68d6c201b	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

85781

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

bis(2-ethylhexyl) carbonate (CHEM045424)

Structure for CHEM045424: bis(2-ethylhexyl) carbonate