Showing Compound Oxalic acid dibutyl ester (FDB019908)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:40 UTC

Update date

2019-11-26 03:18:01 UTC

Primary ID

FDB019908

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Oxalic acid dibutyl ester

Description

Oxalic acid dibutyl ester belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Oxalic acid dibutyl ester has been detected, but not quantified in, several different foods, such as herbal tea, red tea, black tea, teas (Camellia sinensis), and green tea. This could make oxalic acid dibutyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oxalic acid dibutyl ester.

CAS Number

2050-60-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Butyl ethanedioate	HMDB
Butyl oxalate	HMDB
Di-N-butyl oxalate	HMDB
Di-n-butyl oxalate	biospider
Dibutyl ester OF oxalic acid	HMDB
Dibutyl ester of oxalic acid	biospider
Dibutyl oxalate	biospider
Dibutyl oxalic acid	Generator
Ethanedioic acid, 1,2-dibutyl ester	HMDB
Ethanedioic acid, dibutyl ester	HMDB

Showing 1 to 10 of 17 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H18O4

IUPAC name

dibutyl oxalate

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

Isomeric SMILES

CCCCOC(=O)C(=O)OCCCC

Average Molecular Weight

202.2475

Monoisotopic Molecular Weight

202.120509064

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 239-240°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.39%; H 8.97%; O 31.64%	DFC
Melting Point	Mp -29°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-1cebf8deb4734cf3a291	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-435ac582c9d39d071d47	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0002-3900000000-4f08cf67524f6e34f275	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-0966cc8c142d5d1d01d0	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0udj-0980000000-cf2f5959f50d6a62694e	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-1cebf8deb4734cf3a291	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-435ac582c9d39d071d47	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0002-3900000000-4f08cf67524f6e34f275	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-0966cc8c142d5d1d01d0	Spectrum
GC-MS	Oxalic acid dibutyl ester, non-derivatized, GC-MS Spectrum	splash10-0udj-0980000000-cf2f5959f50d6a62694e	Spectrum
Predicted GC-MS	Oxalic acid dibutyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-9600000000-132943882319b560be96	Spectrum
Predicted GC-MS	Oxalic acid dibutyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Oxalic acid dibutyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6390000000-204d60d56e3830fbca5d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9110000000-d00c3f6782e62f881bce	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c265f5f1dcd78dc71cdd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4930000000-c9cede7d47f3e17c07d4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4920000000-7ed6c31236ae7b4a9b73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g3-9100000000-dd844fa785ba81ee6785	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-5590000000-200016946daec5a82c2a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9410000000-7d5802a21f58928295ac	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-5dce706e74304cf60a16	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-516b7f0e28a441316248	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-9410000000-ec581abf3be8396f4858	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-20d4d1ffcdf24de6f3ed	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15472

ChEMBL ID

CHEMBL3185643

KEGG Compound ID

Not Available

Pubchem Compound ID

16306

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40196

CRC / DFC (Dictionary of Food Compounds) ID

CWF22-Y:MFT86-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Oxalic acid dibutyl ester (FDB019908)

Structure for FDB019908 (Oxalic acid dibutyl ester)