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2,2,4,4-Tetramethylcyclobutanedione
CAS: 933-52-8 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
933-52-8
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
2,2,4,4-Tetramethylcyclobutanedione
1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-
1,3-Cyclobutanedione, tetramethyl-
2,2,4,4-Tetramethyl-1,3-cyclobutanedione
Tetramethyl-1,3-cyclobutanedione
2,2,4,4-Tetramethylcyclobutanedione
Tetramethylcyclobuta-1,3-dione
NSC 46472
NSC 72172
Identifiers:
SMILES:
CC1(C)C(=O)C(C)(C)C1=O
InChI:
InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3
Key Properties
Boiling Point
76.5-78.5 °C
CAS Common Chemistry
Melting Point
111.5-113.5 °C
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,4,4-Tetramethylcyclobutanedione | CAS Common Chemistry |
| Boiling Point | 76.5-78.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(C(=O)C1(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGCDVHNITQEYPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.5-113.5 °C | CAS Common Chemistry |
| Name | 2,2,4,4-Tetramethyl-1,3-cyclobutanedione | CAS Common Chemistry |
| 2,2,4,4-Tetramethylcyclobutanedione | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.1906 | RDKit |
| Molar Refractivity | 37.576 | RDKit |
