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Molecule
2,6,8-Trimethyl-4-Nonanol
CAS: 123-17-1 · C12H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-17-1
- Molecular Formula
- C12H26O
- Molecular Mass
- 186.34 g/mol
Identifiers
CAS Registry Number
123-17-1
SMILES
CC(C)CC(C)CC(O)CC(C)C
InChI Key
LFEHSRSSAGQWNI-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3
Names and Synonyms
- 2,6,8-Trimethyl-4-Nonanol Synonym
- 4-Nonanol, 2,6,8-trimethyl- Synonym
- 2,6,8-Trimethyl-4-nonanol Synonym
- NSC 60574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.34 g/mol | CAS Common Chemistry |
| 186.33899999999997 g/mol | RDKit | |
| 186.339 g/mol | RDKit | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC(C)C)CC(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFEHSRSSAGQWNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6,8-Trimethyl-4-nonanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.4657000000000027 | RDKit |
| 3.4657 | RDKit | |
| Molar Refractivity | 58.69780000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.198365452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
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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 = 186.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26O.
