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Isocetane
CAS: 4390-04-9 | C16H34
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4390-04-9
Molecular Formula:
C16H34
Molecular Mass:
226.45 g/mol
Names and Synonyms:
Isocetane
Nonane, 2,2,4,4,6,8,8-heptamethyl-
2,2,4,4,6,8,8-Heptamethylnonane
NSC 77129
(±)-2,2,4,4,6,8,8-Heptamethylnonane
Isocetane
Identifiers:
SMILES:
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C
InChI:
InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3
Key Properties
Boiling Point
240 °C
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 | 226.45 g/mol | CAS Common Chemistry |
| 226.44799999999995 g/mol | RDKit | |
| 226.266051088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isocetane | CAS Common Chemistry |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCLJODPNBNEBKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2,2,4,4,6,8,8-Heptamethylnonane | CAS Common Chemistry |
| Isocetane | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.911200000000006 | RDKit |
| Molar Refractivity | 75.70600000000007 | RDKit |
