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Molecule
3-Methyloctane
CAS: 2216-33-3 · C9H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2216-33-3
- Molecular Formula
- C9H20
- Molecular Mass
- 128.26 g/mol
Identifiers
CAS Registry Number
2216-33-3
SMILES
CCCCCC(C)CC
InChI Key
SEEOMASXHIJCDV-UHFFFAOYSA-N
InChI
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
Names and Synonyms
- 3-Methyloctane Systematic Name
- Octane, 3-methyl- Synonym
- 3-Methyloctane Synonym
- NSC 23689 Synonym
- (±)-3-Methyloctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.26 g/mol | CAS Common Chemistry |
| 128.259 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.714 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Boiling Point | 144.2 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEEOMASXHIJCDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -107.6 °C | CAS Common Chemistry |
| Name | 3-Methyloctane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6128000000000027 | RDKit |
| 3.6128 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 43.59700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.15650064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 128.26 g/mol; density = 0.710 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20.
