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Molecule
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
Identifiers
CAS Registry Number
4390-04-9
SMILES
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C
InChI Key
VCLJODPNBNEBKW-UHFFFAOYSA-N
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
Names and Synonyms
- Isocetane Synonym
- Nonane, 2,2,4,4,6,8,8-heptamethyl- Synonym
- 2,2,4,4,6,8,8-Heptamethylnonane Synonym
- NSC 77129 Synonym
- (±)-2,2,4,4,6,8,8-Heptamethylnonane Synonym
- Isocetane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.45 g/mol | CAS Common Chemistry |
| 226.44799999999995 g/mol | RDKit | |
| 226.448 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 |
| 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 |
| 5.9112 | RDKit | |
| 6.49 | chempirical lib | |
| Molar Refractivity | 75.70600000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 226.266051088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 226.45 g/mol. Edit any field — others recompute live.
