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Diethyl Oxalate
CAS: 95-92-1 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-92-1
Molecular Formula:
C6H10O4
Molecular Weight:
146.14199999999997 g/mol
Names and Synonyms:
Diethyl Oxalate
Ethanedioic acid, 1,2-diethyl ester
Oxalic acid, diethyl ester
Ethanedioic acid, diethyl ester
Diethyl ethanedioate
Diethyl oxalate
Ethyl oxalate
NSC 8851
Identifiers:
SMILES:
CCOC(=O)C(=O)OCC
InChI:
InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 146.14199999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 4 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.11260000000000003 | RDKit |
molecular_mass | 146.14 g/mol | Legacy Database |
density | 1.08 g/cm³ | Legacy Database |
cas-boiling-point | 185.7 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | O=C(OCC)C(=O)OCC None | Legacy Database |
cas-density | 1.0785 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=WYACBZDAHNBPPB-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -38.5 °C None | Legacy Database |
cas-name | Diethyl oxalate None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.26599999999999 | RDKit |