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Molecule
2-Methylundecane
CAS: 7045-71-8 · C12H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7045-71-8
- Molecular Formula
- C12H26
- Molecular Mass
- 170.34 g/mol
Identifiers
CAS Registry Number
7045-71-8
SMILES
CCCCCCCCCC(C)C
InChI Key
GTJOHISYCKPIMT-UHFFFAOYSA-N
InChI
InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
Names and Synonyms
- 2-Methylundecane Systematic Name
- Undecane, 2-methyl- Synonym
- 2-Methylundecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.34 g/mol | CAS Common Chemistry |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7473 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | CCCCCCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTJOHISYCKPIMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylundecane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.783100000000005 | RDKit |
| 4.7831 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 57.44800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.203450832 g/mol | RDKit |
| Boiling Point | 70-75 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 170.34 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26.
