Back to Search
2,2,4-Trimethylhexane
CAS: 16747-26-5 | C9H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16747-26-5
Molecular Formula:
C9H20
Molecular Mass:
128.26 g/mol
Names and Synonyms:
2,2,4-Trimethylhexane
Hexane, 2,2,4-trimethyl-
2,2,4-Trimethylhexane
(±)-2,2,4-Trimethylhexane
Identifiers:
SMILES:
CCC(C)CC(C)(C)C
InChI:
InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
Key Properties
Boiling Point
126.5 °C
CAS Common Chemistry
Melting Point
-120 °C
CAS Common Chemistry
Density
0.71 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 | 128.26 g/mol | CAS Common Chemistry |
| 128.259 g/mol | RDKit | |
| 128.15650064 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.711 g/cm3 @ Temp: 4 °C | CAS Common Chemistry | |
| Boiling Point | 126.5 °C | CAS Common Chemistry |
| Canonical SMILES | CCC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFTPEBDOGXRMNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -120 °C | CAS Common Chemistry |
| Name | 2,2,4-Trimethylhexane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.468700000000003 | RDKit |
| Molar Refractivity | 43.52700000000001 | RDKit |
