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2,2,5-Trimethylhexane
CAS: 3522-94-9 | C9H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3522-94-9
Molecular Formula:
C9H20
Molecular Mass:
128.26 g/mol
Names and Synonyms:
2,2,5-Trimethylhexane
Hexane, 2,2,5-trimethyl-
2,2,5-Trimethylhexane
NSC 65657
Identifiers:
SMILES:
CC(C)CCC(C)(C)C
InChI:
InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3
Key Properties
Boiling Point
124 °C
CAS Common Chemistry
Melting Point
-105.7 °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 |
| 0.7082 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 124 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)CCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHOSMYBYIHNXNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -105.7 °C | CAS Common Chemistry |
| Name | 2,2,5-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 |
