Showing Metabocard for hexan-3-ol (BASm0007803)
| Common Name | Hexan-3-ol |
|---|---|
| Description | 3-Hexanol, also known as fema 3351 or 3-hexyl alcohol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-Hexanol is an alcoholic, ether, and medicinal tasting compound. 3-Hexanol is found, on average, in the highest concentration within safflowers. 3-Hexanol has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. |
| Structure | |
| Molecular Formula | C6H14O |
| Average Mass | 102.17480 |
| Monoisotopic Mass | 102.10447 |
| IUPAC Name | hexan-3-ol |
| Traditional Name | 3-hexanol |
| CAS Registry Number | 623-37-0 |
| SMILES | CCCC(O)CC |
| InChI Identifier | InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 |
| InChI Key | ZOCHHNOQQHDWHG-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:88653 |
| HMDB ID | HMDB0031493 |
| State | Not Available |
| Water Solubility | 2.04e+01 g/l |
| logP | 1.76 |
| logS | -0.70 |
| pKa (Strongest Acidic) | 18.35 |
| pKa (Strongest Basic) | -1.34 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 20.23 Ų |
| Rotatable Bond Count | 3 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 31.08 m³·mol⁻¹ |
| Polarizability | 13.04 |