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2-Methyloctane
CAS: 3221-61-2 | C9H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3221-61-2
Molecular Formula:
C9H20
Molecular Mass:
128.26 g/mol
Names and Synonyms:
2-Methyloctane
Octane, 2-methyl-
2-Methyloctane
NSC 23695
Identifiers:
SMILES:
CCCCCCC(C)C
InChI:
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
Key Properties
Boiling Point
143.2 °C
CAS Common Chemistry
Melting Point
-80.3 °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 |
| 0.7107 g/cm3 @ Temp: 20.1 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyloctane | CAS Common Chemistry |
| Boiling Point | 143.2 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUBZATZOEPUUQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.3 °C | CAS Common Chemistry |
| Name | 2-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 |
| Molar Refractivity | 43.59700000000001 | RDKit |
