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Molecule
2,2-Dimethyl-3-Hexanone
CAS: 5405-79-8 · C8H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5405-79-8
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
5405-79-8
SMILES
CCCC(=O)C(C)(C)C
InChI Key
PYCHXHVFOZBVEY-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3
Names and Synonyms
- 2,2-Dimethyl-3-Hexanone Systematic Name
- 3-Hexanone, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-3-hexanone Synonym
- tert-Butyl propyl ketone Synonym
- NSC 5229 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.825 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCC)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYCHXHVFOZBVEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-3-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.401700000000001 | RDKit |
| 2.4017 | RDKit | |
| Molar Refractivity | 39.37 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 128.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.22 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
