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Showing NP-Card for Diethyl dicarbonate (NP0337113)

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Record Information
Version2.0
Created at2024-09-11 09:21:49 UTC
Updated at2024-09-11 09:21:49 UTC
NP-MRD IDNP0337113
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiethyl dicarbonate
DescriptionDiethyl 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. Diethyl dicarbonate is an extremely weak basic (essentially neutral) compound (based on its pKa). Formerly used as a fermentation inhibitor and preservative for wines, soft drinks and fruit juices. Diethyl dicarbonate is formerly used as a fermentation inhibitor and preservative for wines, soft drinks and fruit juices.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337113 (Diethyl dicarbonate)


  Mrv0541 05061306462D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for NP0337113 (Diethyl dicarbonate)

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3D SDF for NP0337113 (Diethyl dicarbonate)

  Mrv0541 05061306462D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)OC(=O)OCC

> <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

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.587864861200405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl dicarbonate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.6396787629999998

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.293201344475944

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
34.82640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl pyrocarbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337113 (Diethyl dicarbonate)
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PDB for NP0337113 (Diethyl dicarbonate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.588  -1.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7    9   11                                                  
CONECT    6    8   10   11                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    3    5                                                       
CONECT   10    4    6                                                       
CONECT   11    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0337113 (Diethyl dicarbonate)
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SMILES for NP0337113 (Diethyl dicarbonate)
CCOC(=O)OC(=O)OCC
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INCHI for NP0337113 (Diethyl dicarbonate)
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Dicarbonic acid diethyl esterChEBI
Diethyl oxydiformateChEBI
Diethyl pyrocarbonic acidChEBI
Ethyl pyrocarbonateChEBI
Oxydiformic acid diethyl esterChEBI
Pyrocarbonate d'ethyleChEBI
Pyrocarbonic acid diethyl esterChEBI
Pyrokohlensaeure diaethyl esterChEBI
Dicarbonate diethyl esterGenerator
Diethyl oxydiformic acidGenerator
Diethyl pyrocarbonateGenerator
Ethyl pyrocarbonic acidGenerator
Oxydiformate diethyl esterGenerator
Pyrocarbonic acid d'ethyleGenerator
Pyrocarbonate diethyl esterGenerator
Diethyl dicarbonic acidGenerator
Anhydride, ethoxyformicHMDB
BaycovinHMDB
DEPCHMDB
Dicarbonate, diethylHMDB
Dicarbonic acid, c,c'-diethyl esterHMDB
Dicarbonic acid, diethyl esterHMDB
Diethyl ester OF pyrocarbonic acidHMDB
Diethylester kyseliny diuhliciteHMDB
DiethylpyrocarbonateHMDB
DiethylpyrokarbonatHMDB
DKDHMDB
Ethoxyformic acid anhydrideHMDB
Ethoxyformic anhydrideHMDB
Formic acid, oxydi-, diethyl esterHMDB
Oxydiformate, diethylHMDB
PirefHMDB
Pyrocarbonate, diethylHMDB
Pyrocarbonic acid, diethyl esterHMDB
Diethyl dicarbonateMeSH
Chemical FormulaC6H10O5
Average Mass162.1406 Da
Monoisotopic Mass162.05282 Da
IUPAC Namediethyl dicarbonate
Traditional Namediethyl pyrocarbonate
CAS Registry NumberNot Available
SMILES
CCOC(=O)OC(=O)OCC
InChI Identifier
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
InChI KeyFFYPMLJYZAEMQB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassNot Available
Direct ParentOrganic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.98ALOGPS
logP1.64ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity34.83 m³·mol⁻¹ChemAxon
Polarizability15.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032873  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010853  
KNApSAcK IDNot Available
Chemspider ID2943  
KEGG Compound IDC11592  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3051  
PDB IDNot Available
ChEBI ID59051  
Good Scents IDNot Available
References
General ReferencesNot Available