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Molecule
(±)-4-Methylnonane
CAS: 17301-94-9 · C10H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17301-94-9
- Molecular Formula
- C10H22
- Molecular Mass
- 142.29 g/mol
Identifiers
CAS Registry Number
17301-94-9
SMILES
CCCCCC(C)CCC
InChI Key
IALRSQMWHFKJJA-UHFFFAOYSA-N
InChI
InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3
Names and Synonyms
- (±)-4-Methylnonane Synonym
- Nonane, 4-methyl- Synonym
- 4-Methylnonane Synonym
- 4-n-Methylnonane Synonym
- (±)-4-Methylnonane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.29 g/mol | CAS Common Chemistry |
| 142.286 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.726 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Boiling Point | 165.7 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCC(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IALRSQMWHFKJJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -99 °C | CAS Common Chemistry |
| Name | (±)-4-Methylnonane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.002900000000003 | RDKit |
| 4.0029 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 48.21400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 142.29 g/mol; density = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22.
