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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
Names and Synonyms:
Dibutyl Squarate
3-Cyclobutene-1,2-dione, 3,4-dibutoxy-
Cyclobutenedione, dibutoxy-
3,4-Dibutoxy-3-cyclobutene-1,2-dione
1,2-Dibutoxy-1-cyclobutene-3,4-dione
1,2-Dibutoxycyclobutene-3,4-dione
Dibutyl squarate
Squaric acid dibutyl ether
Dibutylquadratate
Squaric acid dibutyl ester
3,4-Dibutoxycyclobut-3-ene-1,2-dione
NSC 113489
Dibutoxy-3-cyclobutene-1,2-dione
Identifiers:
SMILES:
CCCCOc1c(OCCCC)c(=O)c1=O
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
Key Properties
Boiling Point
139 °C @ Press: 0.5 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.27199999999993 g/mol | RDKit | |
| 226.120509056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibutyl_squarate | CAS Common Chemistry |
| Boiling Point | 139 °C @ Press: 0.5 Torr | 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 |
| Molar Refractivity | 62.16000000000003 | RDKit |
