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Molecule
7-Ethyl-2-Methyl-4-Undecanol
CAS: 103-20-8 · C14H30O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-20-8
- Molecular Formula
- C14H30O
- Molecular Mass
- 214.39 g/mol
Identifiers
CAS Registry Number
103-20-8
SMILES
CCCCC(CC)CCC(O)CC(C)C
InChI Key
JKKBSZCOVNFRCQ-UHFFFAOYSA-N
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
Names and Synonyms
- 7-Ethyl-2-Methyl-4-Undecanol Synonym
- 4-Undecanol, 7-ethyl-2-methyl- Synonym
- 7-Ethyl-2-methyl-4-undecanol Synonym
- NSC 60591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.39 g/mol | CAS Common Chemistry |
| 214.393 g/mol | RDKit | |
| 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 |
| 4.39 | RDKit | |
| Molar Refractivity | 68.00180000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 214.22966558 g/mol | RDKit |
| Boiling Point | 261-262 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 214.39 g/mol. Edit any field — others recompute live.
