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7-Ethyl-2-Methyl-4-Undecanol
CAS: 103-20-8 | C14H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-20-8
Molecular Formula:
C14H30O
Molecular Mass:
214.39 g/mol
Names and Synonyms:
7-Ethyl-2-Methyl-4-Undecanol
4-Undecanol, 7-ethyl-2-methyl-
7-Ethyl-2-methyl-4-undecanol
NSC 60591
Identifiers:
SMILES:
CCCCC(CC)CCC(O)CC(C)C
InChI:
InChI=1S/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3
Key Properties
Boiling Point
261-262 °C @ Press: 760 Torr
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 | 214.39 g/mol | CAS Common Chemistry |
| 214.393 g/mol | RDKit | |
| 214.22966558 g/mol | RDKit | |
| Boiling Point | 261-262 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(CCC(CC)CCCC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKKBSZCOVNFRCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Ethyl-2-methyl-4-undecanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.390000000000004 | RDKit |
| Molar Refractivity | 68.00180000000006 | RDKit |
