ContaminantDB: 2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:43:08 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043223

Identification

Common Name

2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester

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
5,5-Diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylic acid	Generator

Chemical Formula

C₁₃H₂₂O₆

Average Molecular Mass

274.313 g/mol

Monoisotopic Mass

274.142 g/mol

CAS Registry Number

35113-48-5

IUPAC Name

5,5-diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate

Traditional Name

5,5-diethyl 2-isopropyl-1,3-dioxane-5,5-dicarboxylate

SMILES

CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC

InChI Identifier

InChI=1S/C13H22O6/c1-5-16-11(14)13(12(15)17-6-2)7-18-10(9(3)4)19-8-13/h9-10H,5-8H2,1-4H3

InChI Key

IELCLUJNTNQUEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,3-dioxanes

Direct Parent

1,3-dioxanes

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Meta-dioxane
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.68 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.78	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-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	7	ChemAxon
Refractivity	66.72 m³·mol⁻¹	ChemAxon
Polarizability	29.1 Å³	ChemAxon
Number of Rings	1	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	splash10-004i-3390000000-3bbcf494baba011d738b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7c-1930000000-4269528c6b08dc36bfec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-e03db07a177a4848be26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1090000000-819e4dc38f858cf7ab23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9110000000-c5cef9861cfbd534fedc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-9620000000-d9c97b504aae84684d7b	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

12502784

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

2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester (CHEM043223)

Structure for CHEM043223: 2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester