NP-MRD: Showing NP-Card for ethyl carbonate (NP0312346)

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Record Information

Version

2.0

Created at

2022-09-11 09:04:01 UTC

Updated at

2022-09-11 09:04:01 UTC

NP-MRD ID

NP0312346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 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). ethyl carbonate is found in Ananas comosus, Opuntia ficus-indica and Vitis rotundifolia. These are organic compounds containing exactly two carboxylic acid groups.

Structure

MOL 3D MOL SDF 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>
NP0312346

> <DATABASE_NAME>
NP-MRD

> <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

Synonyms

Value	Source
Diethyl carbonic acid	Generator
Ethyl carbonate	HMDB

Chemical Formula

C₅H₁₀O₃

Average Mass

118.1311 Da

Monoisotopic Mass

118.06299 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ananas comosus	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633
Vitis rotundifolia	LOTUS Database	35616633

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0059844

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl carbonate (NP0312346)

MOL for NP0312346 (ethyl carbonate)

3D MOL for NP0312346 (ethyl carbonate)

3D SDF for NP0312346 (ethyl carbonate)

3D-SDF for NP0312346 (ethyl carbonate)

PDB for NP0312346 (ethyl carbonate)

3D PDB for NP0312346 (ethyl carbonate)

SMILES for NP0312346 (ethyl carbonate)

INCHI for NP0312346 (ethyl carbonate)

Structure for NP0312346 (ethyl carbonate)

3D Structure for NP0312346 (ethyl carbonate)