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2,2-Dimethyl-3-Hexanone
CAS: 5405-79-8 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5405-79-8
Molecular Formula:
C8H16O
Molecular Mass:
128.22 g/mol
Names and Synonyms:
2,2-Dimethyl-3-Hexanone
3-Hexanone, 2,2-dimethyl-
2,2-Dimethyl-3-hexanone
tert-Butyl propyl ketone
NSC 5229
Identifiers:
SMILES:
CCCC(=O)C(C)(C)C
InChI:
InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3
Key Properties
Boiling Point
147 °C
CAS Common Chemistry
Density
0.83 g/cm³
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 | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.825 g/cm3 @ Temp: 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 |
| Molar Refractivity | 39.37 | RDKit |
