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2,6,8-Trimethyl-4-Nonanone
CAS: 123-18-2 | C12H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-18-2
Molecular Formula:
C12H24O
Molecular Mass:
184.32 g/mol
Names and Synonyms:
2,6,8-Trimethyl-4-Nonanone
4-Nonanone, 2,6,8-trimethyl-
2,6,8-Trimethyl-4-nonanone
2,4,8-Trimethylnonan-6-one
NSC 66186
Identifiers:
SMILES:
CC(C)CC(=O)CC(C)CC(C)C
InChI:
InChI=1S/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3
Key Properties
Boiling Point
210-212 °C
CAS Common Chemistry
Density
0.82 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 | 184.32 g/mol | CAS Common Chemistry |
| 184.32299999999998 g/mol | RDKit | |
| 184.182715388 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.820 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 210-212 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(C)C)CC(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFWVDQCGGDBTBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6,8-Trimethyl-4-nonanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6739000000000024 | RDKit |
| Molar Refractivity | 57.69800000000005 | RDKit |
