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Molecule
2,2,4-Trimethylpentane
CAS: 540-84-1 · C8H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 540-84-1
- Molecular Formula
- C8H18
- Molecular Mass
- 114.23 g/mol
Identifiers
CAS Registry Number
540-84-1
SMILES
CC(C)CC(C)(C)C
InChI Key
NHTMVDHEPJAVLT-UHFFFAOYSA-N
InChI
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
Names and Synonyms
- 2,2,4-Trimethylpentane Systematic Name
- Pentane, 2,2,4-trimethyl- Synonym
- 2,2,4-Trimethylpentane Synonym
- Isobutyltrimethylmethane Synonym
- Isooctane Synonym
- iso-Octane Synonym
- 2,4,4-Trimethylpentane Synonym
- NSC 39117 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.23 g/mol | CAS Common Chemistry |
| 114.23199999999999 g/mol | RDKit | |
| 114.232 g/mol | RDKit | |
| Density | 0.69 g/cm³ | CAS Common Chemistry |
| 0.69194 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,4-Trimethylpentane | CAS Common Chemistry |
| Boiling Point | 99.238 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHTMVDHEPJAVLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -107.45 °C | CAS Common Chemistry |
| Name | 2,2,4-Trimethylpentane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0786000000000016 | RDKit |
| 3.0786 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 38.91 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 114.23 g/mol; density = 0.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18.
