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Molecule
2,2,7-Trimethyl-3,5-Octanedione
CAS: 69725-37-7 · C11H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69725-37-7
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
69725-37-7
SMILES
CC(C)CC(=O)CC(=O)C(C)(C)C
InChI Key
KEBPOWLGOOTMPK-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O2/c1-8(2)6-9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3
Names and Synonyms
- 2,2,7-Trimethyl-3,5-Octanedione Systematic Name
- 3,5-Octanedione, 2,2,7-trimethyl- Synonym
- 2,2,7-Trimethyl-3,5-octanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.279 g/mol | RDKit | |
| Canonical SMILES | O=C(CC(=O)C(C)(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-8(2)6-9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEBPOWLGOOTMPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,7-Trimethyl-3,5-octanedione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.6069000000000004 | RDKit |
| 2.6069 | RDKit | |
| Molar Refractivity | 53.54100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 184.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 184.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
