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Diethyl Carbonate

CAS: 105-58-8 | C5H10O3

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 105-58-8
Molecular Formula: C5H10O3
Molecular Weight: 118.13199999999999 g/mol

Names and Synonyms:

Diethyl Carbonate
NSC 8849
DEC
Ethyl carbonate
Diatol
Carbonic acid, diethyl ester
Diatol (carbonate)
Eufin
Diethyl carbonate
H-DEC
Ethyl carbonate ((EtO)2CO)

Identifiers:

SMILES:
CCOC(=O)OCC
InChI:
InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/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
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 118.13 g/mol Legacy Database
density 0.98 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Diethyl_carbonate None Legacy Database
cas-boiling-point 126 °C None Legacy Database
cas-canonical-smile O=C(OCC)OCC None Legacy Database
cas-density 0.9752 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 None Legacy Database
cas-inchi-key InChIKey=OIFBSDVPJOWBCH-UHFFFAOYSA-N None Legacy Database
cas-melting-point -43 °C None Legacy Database
cas-name Diethyl carbonate None Legacy Database
wikipedia-name Diethyl carbonate None Legacy Database
LogP 1.1794 RDKit

Molecular

Property Value Source
Molecular Weight 118.13199999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 118.06299418 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 8 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 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 35.53 Ų RDKit

Molar

Property Value Source
Molar Refractivity 28.647999999999985 RDKit

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