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Molecule
Glycol Diformate
CAS: 629-15-2 · C4H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-15-2
- Molecular Formula
- C4H6O4
- Molecular Mass
- 118.09 g/mol
Identifiers
CAS Registry Number
629-15-2
SMILES
O=COCCOC=O
InChI Key
IKCQWKJZLSDDSS-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2
Names and Synonyms
- Glycol Diformate Synonym
- 1,2-Ethanediol, 1,2-diformate Synonym
- Ethylene glycol, diformate Synonym
- 1,2-Ethanediol, diformate Synonym
- Ethylene formate Synonym
- Glycol diformate Synonym
- Ethylene diformate Synonym
- NSC 8831 Synonym
- 1,2-Diformyloxyethane Synonym
- 2-(Formyloxy)ethyl formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.09 g/mol | CAS Common Chemistry |
| 118.08799999999998 g/mol | RDKit | |
| 118.088 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1503 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCCOC=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKCQWKJZLSDDSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycol diformate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | -0.6676000000000002 | RDKit |
| -0.6676 | RDKit | |
| Molar Refractivity | 24.03199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.02660867200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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MW = 118.09 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O4.
