ContaminantDB: Dibutyl ethanedioate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:42 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017760

Identification

Common Name

Dibutyl ethanedioate

Class

Small Molecule

Description

Oxalic acid dibutyl ester is found in nuts. Oxalic acid dibutyl ester is a constituent of Juglans regia (walnut) and Panax ginseng (ginseng).

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oxalate dibutyl ester	Generator
Butyl ethanedioate	HMDB
Butyl oxalate	HMDB
Di-N-butyl oxalate	HMDB
Dibutyl ester OF oxalic acid	HMDB
Ethanedioic acid, 1,2-dibutyl ester	HMDB
Ethanedioic acid, dibutyl ester	HMDB
Oxalic acid	HMDB
Oxalic acid di-N-butyl ester	HMDB
Oxalic acid, dibutyl ester	HMDB
Oxalic acid, dibutyl ester (8ci)	HMDB
Dibutyl oxalic acid	Generator

Chemical Formula

C₁₀H₁₈O₄

Average Molecular Mass

202.248 g/mol

Monoisotopic Mass

202.121 g/mol

CAS Registry Number

2050-60-4

IUPAC Name

dibutyl oxalate

Traditional Name

dibutyl oxalate

SMILES

CCCCOC(=O)C(=O)OCCCC

InChI Identifier

InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3

InChI Key

JKRZOJADNVOXPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
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	0.24 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.14	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	51.72 m³·mol⁻¹	ChemAxon
Polarizability	22.81 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-1cebf8deb4734cf3a291	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-435ac582c9d39d071d47	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-3900000000-4f08cf67524f6e34f275	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-0966cc8c142d5d1d01d0	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0udj-0980000000-cf2f5959f50d6a62694e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-1cebf8deb4734cf3a291	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-435ac582c9d39d071d47	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-3900000000-4f08cf67524f6e34f275	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-0966cc8c142d5d1d01d0	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0udj-0980000000-cf2f5959f50d6a62694e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9600000000-132943882319b560be96	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6390000000-204d60d56e3830fbca5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9110000000-d00c3f6782e62f881bce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c265f5f1dcd78dc71cdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4930000000-c9cede7d47f3e17c07d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4920000000-7ed6c31236ae7b4a9b73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g3-9100000000-dd844fa785ba81ee6785	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-5590000000-200016946daec5a82c2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9410000000-7d5802a21f58928295ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-5dce706e74304cf60a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-516b7f0e28a441316248	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-9410000000-ec581abf3be8396f4858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-20d4d1ffcdf24de6f3ed	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

HMDB0040196

FooDB ID

FDB019908

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

15472

ChEBI ID

Not Available

PubChem Compound ID

16306

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Dibutyl ethanedioate (CHEM017760)

Structure for CHEM017760: Dibutyl ethanedioate