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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
Names and Synonyms:
2-Methylundecane
Undecane, 2-methyl-
2-Methylundecane
Identifiers:
SMILES:
CCCCCCCCCC(C)C
InChI:
InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
Key Properties
Boiling Point
70-75 °C @ Press: 20 Torr
CAS Common Chemistry
Density
0.75 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 | 170.34 g/mol | CAS Common Chemistry |
| 170.203450832 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7473 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 70-75 °C @ Press: 20 Torr | 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 |
| Molar Refractivity | 57.44800000000005 | RDKit |
