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Dibutyl Squarate
CAS: 2892-62-8 | C12H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2892-62-8
- Molecular Formula
- C12H18O4
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
2892-62-8
SMILES
CCCCOc1c(OCCCC)c(=O)c1=O
InChI Key
XBRWELTXMQSEIN-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- Dibutyl Squarate Common Name
- 3-Cyclobutene-1,2-dione, 3,4-dibutoxy- Synonym
- Cyclobutenedione, dibutoxy- Synonym
- 3,4-Dibutoxy-3-cyclobutene-1,2-dione Synonym
- 1,2-Dibutoxy-1-cyclobutene-3,4-dione Synonym
- 1,2-Dibutoxycyclobutene-3,4-dione Synonym
- Dibutyl squarate Synonym
- Squaric acid dibutyl ether Synonym
- Dibutylquadratate Synonym
- Squaric acid dibutyl ester Synonym
- 3,4-Dibutoxycyclobut-3-ene-1,2-dione Synonym
- NSC 113489 Synonym
- Dibutoxy-3-cyclobutene-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.27199999999993 g/mol | RDKit | |
| 226.272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibutyl_squarate | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C(OCCCC)=C1OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBRWELTXMQSEIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibutyl squarate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.6403999999999999 | RDKit |
| 1.6404 | RDKit | |
| Molar Refractivity | 62.16000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 226.120509056 g/mol | RDKit |
| Boiling Point | 139 °C @ 0.5 Torr | CAS Common Chemistry |
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
Related
Related molecules
Other compounds with formula C12H18O4.
