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Glycol Diacetate
CAS: 111-55-7 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-55-7
Molecular Formula:
C6H10O4
Molecular Weight:
146.142 g/mol
Names and Synonyms:
Glycol Diacetate
Flodur 3
2-(Acetyloxy)ethyl acetate
2-Acetyloxyethyl acetate
S 2000
EGDA
Ethylene glycol diacetate
1,2-Ethanediyl diacetate
Novaset NH Medium Hardener
Novaset NH
NSC 8853
Aptex Donor H-plus
Ethylene diethanoate
Ethanediol diacetate
1,2-Diacetoxyethane
Glycol diacetate
Ethylene diacetate
Ethylene acetate
1,2-Ethanediol, diacetate
Ethylene glycol, diacetate
1,2-Ethanediol, 1,2-diacetate
Identifiers:
SMILES:
CC(=O)OCCOC(C)=O
InChI:
InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.142 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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.11260000000000003 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| cas-boiling-point | 190-191 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCCOC(=O)C)C None | Legacy Database |
| cas-density | 1.104 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JTXMVXSTHSMVQF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -31 °C None | Legacy Database |
| cas-name | Glycol diacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.26599999999999 | RDKit |
