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Molecule
2,5-Dimethyl-3-Hexanol
CAS: 19550-07-3 · C8H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19550-07-3
- Molecular Formula
- C8H18O
- Molecular Mass
- 130.23 g/mol
Identifiers
CAS Registry Number
19550-07-3
SMILES
CC(C)CC(O)C(C)C
InChI Key
SNKTZHPOKPYBPT-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-6(2)5-8(9)7(3)4/h6-9H,5H2,1-4H3
Names and Synonyms
- 2,5-Dimethyl-3-Hexanol Systematic Name
- 3-Hexanol, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-3-hexanol Synonym
- 2,5-Dimethyl-3-hexyl alcohol Synonym
- NSC 95420 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.23 g/mol | CAS Common Chemistry |
| 130.23099999999997 g/mol | RDKit | |
| 130.231 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8212 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 157.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-6(2)5-8(9)7(3)4/h6-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNKTZHPOKPYBPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethyl-3-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0494 | RDKit |
| Molar Refractivity | 40.299800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 130.23 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O.
