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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:32:36 UTC

Update Date

2023-02-21 17:29:29 UTC

HMDB ID

HMDB0059844

Secondary Accession Numbers

HMDB59844

Metabolite Identification

Common Name

Diethyl carbonate

Description

Diethyl carbonate belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group. Diethyl carbonate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing exactly two carboxylic acid groups.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

7766
  Mrv0541 12191221252D          

 18 17  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059844

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])C([H])([H])OC(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
OIFBSDVPJOWBCH-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.314761959995971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl carbonate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.2554553869999996

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.551272017629315

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
28.5336

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl carbonate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7766                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       8.415   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747   1.155   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.800  -0.346   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       5.028  -0.346   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      11.560   0.328   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      11.909   1.632   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      10.605   1.982   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
CONECT    1    4    8                                                       
CONECT    2    5    8                                                       
CONECT    3    8                                                            
CONECT    4    1    6   11   12                                             
CONECT    5    2    7    9   10                                             
CONECT    6    4   13   14   15                                             
CONECT    7    5   16   17   18                                             
CONECT    8    1    2    3                                                  
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diethyl carbonic acid	Generator
Ethyl carbonate	HMDB

Chemical Formula

C₅H₁₀O₃

Average Molecular Weight

118.1311

Monoisotopic Molecular Weight

118.062994186

IUPAC Name

diethyl carbonate

Traditional Name

diethyl carbonate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])OC(=O)OC([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3

InChI Key

OIFBSDVPJOWBCH-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

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	44.5 g/L	ALOGPS
logP	0.86	ALOGPS
logP	1.26	ChemAxon
logS	-0.42	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	4	ChemAxon
Refractivity	28.53 m³·mol⁻¹	ChemAxon
Polarizability	12.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	123.731	31661259
DarkChem	[M-H]-	119.872	31661259
DeepCCS	[M+H]+	129.848	30932474
DeepCCS	[M-H]-	127.865	30932474
DeepCCS	[M-2H]-	162.16	30932474
DeepCCS	[M+Na]+	136.502	30932474
AllCCS	[M+H]+	128.8	32859911
AllCCS	[M+H-H2O]+	124.6	32859911
AllCCS	[M+NH4]+	132.7	32859911
AllCCS	[M+Na]+	133.8	32859911
AllCCS	[M-H]-	127.4	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyl carbonate	[H]C([H])([H])C([H])([H])OC(=O)OC([H])([H])C([H])([H])[H]	1127.8	Standard polar	33892256
Diethyl carbonate	[H]C([H])([H])C([H])([H])OC(=O)OC([H])([H])C([H])([H])[H]	825.4	Standard non polar	33892256
Diethyl carbonate	[H]C([H])([H])C([H])([H])OC(=O)OC([H])([H])C([H])([H])[H]	710.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diethyl carbonate EI-B (Non-derivatized)	splash10-005a-9000000000-100aa02bc2d8a6c14304	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethyl carbonate EI-B (Non-derivatized)	splash10-005a-9000000000-100aa02bc2d8a6c14304	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl carbonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-6bab6ff4bd1ddae5e679	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl carbonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 10V, Positive-QTOF	splash10-014i-1900000000-544596734db4c2c7e8bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 20V, Positive-QTOF	splash10-014m-9500000000-92fe63964f4050353c33	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 40V, Positive-QTOF	splash10-002b-9000000000-2bcea2f8e5922fe18001	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 10V, Negative-QTOF	splash10-014i-3900000000-021b0af4c384e9ff8365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 20V, Negative-QTOF	splash10-00di-9100000000-45fc8c844036a6cb47fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 40V, Negative-QTOF	splash10-0002-9000000000-eb36678f809b86e0c273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 10V, Positive-QTOF	splash10-0006-9100000000-2a68fcfff1c6f3e276d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 20V, Positive-QTOF	splash10-0006-9000000000-8ce82fcc2984fd33f101	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 40V, Positive-QTOF	splash10-0006-9000000000-dafbece565125c9e253b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 10V, Negative-QTOF	splash10-014j-9600000000-09b90287800b596fa5a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 20V, Negative-QTOF	splash10-0006-9000000000-0f5c926293b81d2efe11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl carbonate 40V, Negative-QTOF	splash10-0005-9000000000-f3b8f09af768e06a234b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diethyl carbonate

METLIN ID

Not Available

PubChem Compound

7766

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Diethyl carbonate (HMDB0059844)

MOL for HMDB0059844 (Diethyl carbonate)

3D MOL for HMDB0059844 (Diethyl carbonate)

3D SDF for HMDB0059844 (Diethyl carbonate)

3D-SDF for HMDB0059844 (Diethyl carbonate)

PDB for HMDB0059844 (Diethyl carbonate)

3D PDB for HMDB0059844 (Diethyl carbonate)

SMILES for HMDB0059844 (Diethyl carbonate)

INCHI for HMDB0059844 (Diethyl carbonate)

Structure for HMDB0059844 (Diethyl carbonate)

3D Structure for HMDB0059844 (Diethyl carbonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra