1.0 2010-04-08 22:07:54 UTC 2025-11-18 23:06:23 UTC FDB008056 3-Heptanol Xi-3-heptanol, also known as 3-hydroxyheptane or butyl ethyl carbinol, is a member of the class of 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). Thus, xi-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-heptanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-3-heptanol can be found in fruits and herbs and spices, which makes xi-3-heptanol a potential biomarker for the consumption of these food products. Xi-3-heptanol can be found primarily in feces. FEMA 3547 C7H16O 116.2013 116.120115134 heptan-3-ol 3-heptanol 40617-58-1 CCCCC(O)CC InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 RZKSECIXORKHQS-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 Fatty alcohols logp 2.29 ALOGPS logs -1.29 ALOGPS solubility 5.99e+00 g/l ALOGPS logp 2.19 ChemAxon pka_strongest_acidic 18.25 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac heptan-3-ol ChemAxon average_mass 116.2013 ChemAxon mono_mass 116.120115134 ChemAxon smiles CCCCC(O)CC ChemAxon formula C7H16O ChemAxon inchi InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 ChemAxon inchikey RZKSECIXORKHQS-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 35.68 ChemAxon polarizability 15.09 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4496 Specdb::MsIr 4497 Specdb::MsIr 4498 Specdb::NmrOneD 164029 Specdb::NmrOneD 164030 Specdb::NmrOneD 164031 Specdb::NmrOneD 164032 Specdb::NmrOneD 164033 Specdb::NmrOneD 164034 Specdb::NmrOneD 164035 Specdb::NmrOneD 164036 Specdb::NmrOneD 164037 Specdb::NmrOneD 164038 Specdb::NmrOneD 164039 Specdb::NmrOneD 164040 Specdb::NmrOneD 164041 Specdb::NmrOneD 164042 Specdb::NmrOneD 164043 Specdb::NmrOneD 164044 Specdb::NmrOneD 164045 Specdb::NmrOneD 164046 Specdb::NmrOneD 164047 Specdb::NmrOneD 164048 Specdb::CMs 11456 Specdb::CMs 42501 Specdb::CMs 130965 Specdb::CMs 138699 Specdb::MsMs 97179 Specdb::MsMs 97180 Specdb::MsMs 97181 Specdb::MsMs 161853 Specdb::MsMs 161854 Specdb::MsMs 161855 Specdb::MsMs 2762551 Specdb::MsMs 2762552 Specdb::MsMs 2762553 Specdb::MsMs 2946699 Specdb::MsMs 2946700 Specdb::MsMs 2946701 HMDB0031481 Asian pear Type 1 specific Pyrus pyrifolia 3767 Asparagus Type 1 specific Asparagus officinalis 4686 Black tea Type 1 Blackberry Type 1 specific Rubus Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Evergreen blackberry Type 1 specific Rubus laciniatus Green tea Type 1 Herbal tea Type 1 Mung bean Type 1 specific Vigna radiata 157791 Peppermint Type 1 specific Mentha X piperita 34256 0.275 0.275 0.275 mg/100 g Rabbiteye blueberry Type 1 specific Vaccinium virgatum Red tea Type 1 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Soy bean Type 1 specific Glycine max 3847 Spearmint Type 1 specific Mentha spicata 29719 Tea Type 1 specific Camellia sinensis 4442 bitter herb herbal powerful