Showing Compound Diethyl dicarbonate (FDB010853)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:20 UTC

Update date

2018-05-28 23:28:59 UTC

Primary ID

FDB010853

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethyl dicarbonate

Description

Diethyl dicarbonate, also known as diethyl oxydiformate or pyrocarbonate d'ethyle, 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. Based on a literature review very few articles have been published on Diethyl dicarbonate.

CAS Number

1609-47-8

Structure

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

Synonyms

Synonym	Source
Dicarbonic acid diethyl ester	ChEBI
Diethyl oxydiformate	ChEBI
Diethyl pyrocarbonic acid	ChEBI
Ethyl pyrocarbonate	ChEBI
Oxydiformic acid diethyl ester	ChEBI
Pyrocarbonate d'ethyle	ChEBI
Pyrocarbonic acid diethyl ester	ChEBI
Pyrokohlensaeure diaethyl ester	ChEBI
Dicarbonate diethyl ester	Generator
Diethyl oxydiformic acid	Generator
Diethyl pyrocarbonate	Generator
Ethyl pyrocarbonic acid	Generator
Oxydiformate diethyl ester	Generator
Pyrocarbonic acid d'ethyle	Generator
Pyrocarbonate diethyl ester	Generator
Diethyl dicarbonic acid	Generator
Anhydride, ethoxyformic	MeSH
Dicarbonate, diethyl	MeSH
Diethylpyrocarbonate	MeSH
Ethoxyformic anhydride	MeSH
Oxydiformate, diethyl	MeSH
Pyrocarbonate, diethyl	MeSH
Baycovin	HMDB
DEPC	HMDB
Dicarbonic acid, c,c'-diethyl ester	HMDB
Dicarbonic acid, diethyl ester	HMDB
Diethyl ester OF pyrocarbonic acid	HMDB
Diethylester kyseliny diuhlicite	HMDB
Diethylpyrokarbonat	HMDB
DKD	HMDB
Ethoxyformic acid anhydride	HMDB
Formic acid, oxydi-, diethyl ester	HMDB
Piref	HMDB
Pyrocarbonic acid, diethyl ester	HMDB
Diethyl dicarbonate	MeSH
Diethyl ester of pyrocarbonic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	0.98	ALOGPS
logP	1.64	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	34.83 m³·mol⁻¹	ChemAxon
Polarizability	15.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10O5

IUPAC name

diethyl dicarbonate

InChI Identifier

InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3

InChI Key

FFYPMLJYZAEMQB-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)OC(=O)OCC

Average Molecular Weight

162.1406

Monoisotopic Molecular Weight

162.05282343

Classification

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

acyclic carboxylic anhydride (CHEBI:59051 )
a small molecule (DIETHYLPYROCARBONATE )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 44.45%; H 6.22%; O 49.34%	DFC
Melting Point	< 25 oC
Boiling Point	Bp3 58.5-62°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 1.12	DFC
Refractive Index	n25D 1.3975	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diethyl dicarbonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9100000000-fd82676bac939730c59d	Spectrum
Predicted GC-MS	Diethyl dicarbonate, 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	splash10-03di-3900000000-8a13fdcc2f2883160d6f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9800000000-ec09388ee3783fba54a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-d694a2695857589eadbe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-b9e388612a87a1877adf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-9700000000-25a44a42ef27d577b0ef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-9100000000-932a15a6856f1679c011	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02mu-8900000000-5f915080ed469701afce	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059l-9300000000-ad7a1f5ef47de6404cfc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dm-9000000000-7ba5bbb916c7704efbea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-5900000000-ac11ce22d17697b3b7fb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007c-9000000000-bc9fd181a91cd4c3bf99	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9000000000-0290f494e8cc18ef577f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32873

CRC / DFC (Dictionary of Food Compounds) ID

FQL76-M:FQL78-O

EAFUS ID

897

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

Food	Content Range	Average	Reference
Food			Reference

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 Diethyl dicarbonate (FDB010853)

Structure for FDB010853 (Diethyl dicarbonate)