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Molecule
2,6-Dimethyl-2-Heptanol
CAS: 13254-34-7 · C9H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13254-34-7
- Molecular Formula
- C9H20O
- Molecular Mass
- 144.26 g/mol
Identifiers
CAS Registry Number
13254-34-7
SMILES
CC(C)CCCC(C)(C)O
InChI Key
HGDVHRITTGWMJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3
Names and Synonyms
- 2,6-Dimethyl-2-Heptanol Synonym
- 2-Heptanol, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-2-heptanol Synonym
- Freesiol Synonym
- Dimetol Synonym
- 2,6-Dimethyl-heptane-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.26 g/mol | CAS Common Chemistry |
| 144.258 g/mol | RDKit | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGDVHRITTGWMJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dimethyl-2-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.583600000000001 | RDKit |
| 2.5836 | RDKit | |
| Molar Refractivity | 44.98680000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20O.
