Back to Search
2,2,6,6-Tetramethyl-3,5-Heptanedione
CAS: 1118-71-4 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-71-4
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
2,2,6,6-Tetramethyl-3,5-Heptanedione
3,5-Heptanedione, 2,2,6,6-tetramethyl-
2,2,6,6-Tetramethyl-3,5-heptanedione
Dipivaloylmethane
NSC 174296
1,3-Di-tert-butyl-1,3-propanedione
1,3-(tert-Butyl)-1,3-propanedione
Identifiers:
SMILES:
CC(C)(C)C(=O)CC(=O)C(C)(C)C
InChI:
InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
Key Properties
Boiling Point
96-97 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
>400 °C (decomp)
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 | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Boiling Point | 96-97 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(=O)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRAJNWYBUCUFBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >400 °C (decomp) | CAS Common Chemistry |
| Name | 2,2,6,6-Tetramethyl-3,5-heptanedione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.6069000000000004 | RDKit |
| Molar Refractivity | 53.54100000000004 | RDKit |
