1.0 2010-04-08 22:07:54 UTC 2025-11-18 23:06:34 UTC FDB008073 3-Hexanol 3-Hexanol occurs naturally in the flavor and aroma of plants such as pineapple and is used as a food additive to add flavor. 3-Hexanol is found in many foods, some of which are pepper (c. annuum), red bell pepper, orange bell pepper, and green bell pepper. FEMA 3351 C6H14O 102.1748 102.10446507 hexan-3-ol 3-hexanol 623-37-0 CCCC(O)CC InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 ZOCHHNOQQHDWHG-UHFFFAOYSA-N 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). Secondary alcohols Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic acyclic compounds Hydrocarbon derivatives Aliphatic acyclic compound Hydrocarbon derivative Secondary alcohol logp 1.76 ALOGPS logs -0.70 ALOGPS solubility 2.04e+01 g/l ALOGPS logp 1.74 ChemAxon pka_strongest_acidic 18.35 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac hexan-3-ol ChemAxon average_mass 102.1748 ChemAxon mono_mass 102.10446507 ChemAxon smiles CCCC(O)CC ChemAxon formula C6H14O ChemAxon inchi InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 ChemAxon inchikey ZOCHHNOQQHDWHG-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 31.08 ChemAxon polarizability 12.99 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1725 Specdb::MsIr 4519 Specdb::MsIr 4520 Specdb::MsIr 4521 Specdb::MsMs 46347 Specdb::MsMs 46348 Specdb::MsMs 46349 Specdb::MsMs 126093 Specdb::MsMs 126094 Specdb::MsMs 126095 Specdb::MsMs 2416825 Specdb::MsMs 2416826 Specdb::MsMs 2416827 Specdb::MsMs 2548963 Specdb::MsMs 2548964 Specdb::MsMs 2548965 Specdb::CMs 22056 Specdb::CMs 27973 Specdb::CMs 28177 Specdb::CMs 28470 Specdb::CMs 42504 Specdb::CMs 100819 Specdb::CMs 100820 Specdb::CMs 100821 Specdb::CMs 172277 Specdb::NmrOneD 3935 Specdb::NmrOneD 4214 Specdb::NmrOneD 18962 Specdb::NmrOneD 18963 Specdb::NmrOneD 18964 Specdb::NmrOneD 18965 Specdb::NmrOneD 18966 Specdb::NmrOneD 18967 Specdb::NmrOneD 18968 Specdb::NmrOneD 18969 Specdb::NmrOneD 18970 Specdb::NmrOneD 18971 Specdb::NmrOneD 18972 Specdb::NmrOneD 18973 Specdb::NmrOneD 18974 Specdb::NmrOneD 18975 Specdb::NmrOneD 18976 Specdb::NmrOneD 18977 Specdb::NmrOneD 18978 Specdb::NmrOneD 18979 Specdb::NmrOneD 18980 Specdb::NmrOneD 18981 HMDB0031493 Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Safflower Type 1 specific Carthamus tinctorius 4222 0.01 0.01 0.01 mg/100 g Yellow bell pepper Type 1 specific Capsicum annuum 4072 alcohol alcoholic ether medicinal