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3-Methyloctane
CAS: 2216-33-3 | C9H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2216-33-3
Molecular Formula:
C9H20
Molecular Weight:
128.259 g/mol
Names and Synonyms:
3-Methyloctane
(±)-3-Methyloctane
NSC 23689
3-Methyloctane
Octane, 3-methyl-
Identifiers:
SMILES:
CCCCCC(C)CC
InChI:
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 0 count | RDKit |
| Hydrogen Bond Acceptors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.6128000000000027 | RDKit |
| molecular_mass | 128.26 g/mol | Legacy Database |
| density | 0.71 g/cm³ | Legacy Database |
| cas-boiling-point | 144.2 °C None | Legacy Database |
| cas-canonical-smile | CCCCCC(C)CC None | Legacy Database |
| cas-density | 0.714 g/cm3 @ Temp: 27 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SEEOMASXHIJCDV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -107.6 °C None | Legacy Database |
| cas-name | 3-Methyloctane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.59700000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.259 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.15650064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
