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Molecule
Diethyl Squarate
CAS: 5231-87-8 · C8H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5231-87-8
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
5231-87-8
SMILES
CCOc1c(OCC)c(=O)c1=O
InChI Key
DFSFLZCLKYZYRD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Squarate Common Name
- 3-Cyclobutene-1,2-dione, 3,4-diethoxy- Synonym
- Cyclobutenedione, diethoxy- Synonym
- 3,4-Diethoxy-3-cyclobutene-1,2-dione Synonym
- Diethoxycyclobutenedione Synonym
- Diethyl squarate Synonym
- 1,2-Diethoxy-1-cyclobutene-3,4-dione Synonym
- 3,4-Diethoxycyclobutene-1,2-dione Synonym
- Diethyl quadratate Synonym
- 1,2-Diethoxy-3,4-dioxocyclobut-1-ene Synonym
- 1,2-Diethoxycyclobutenedione Synonym
- Diethoxycyclobut-3-ene-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.164 g/mol | RDKit | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C(OCC)=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFSFLZCLKYZYRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13-18 °C | CAS Common Chemistry |
| Name | Diethyl squarate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.07999999999999985 | RDKit |
| 0.08 | RDKit | |
| Molar Refractivity | 43.692000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 170.0579088 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 = 170.16 g/mol. Edit any field — others recompute live.
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