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(±)-4-Methylnonane
CAS: 17301-94-9 | C10H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17301-94-9
Molecular Formula:
C10H22
Molecular Weight:
142.286 g/mol
Names and Synonyms:
(±)-4-Methylnonane
Nonane, 4-methyl-
4-Methylnonane
4-n-Methylnonane
(±)-4-Methylnonane
Identifiers:
SMILES:
CCCCCC(C)CCC
InChI:
InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.29 g/mol | Legacy Database |
| LogP | 4.002900000000003 | RDKit |
| density | 0.73 g/cm³ | Legacy Database |
| cas-boiling-point | 165.7 °C None | Legacy Database |
| cas-canonical-smile | CCCCCC(C)CCC None | Legacy Database |
| cas-density | 0.726 g/cm3 @ Temp: 27 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IALRSQMWHFKJJA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -99 °C None | Legacy Database |
| cas-name | (±)-4-Methylnonane None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.286 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.172150704 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.21400000000003 | RDKit |
