1.0 2010-04-08 22:11:02 UTC 2018-05-29 01:09:15 UTC FDB014030 Ketosantalic acid Flavouring ingredient. Constituent of Indian sandalwood oil Ketosantalic acid C15H22O3 250.3334 250.15689457 5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid 5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid CC(CC(=O)CC1(C)C2CC3C(C2)C13C)C(O)=O InChI=1S/C15H22O3/c1-8(13(17)18)4-10(16)7-14(2)9-5-11-12(6-9)15(11,14)3/h8-9,11-12H,4-7H2,1-3H3,(H,17,18) PJKNORSNWWYCMC-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Carbocyclic fatty acids Carboxylic acids Gamma-keto acids and derivatives Hydrocarbon derivatives Ketones Medium-chain keto acids and derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Branched fatty acid Carbocyclic fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Gamma-keto acid Hydrocarbon derivative Keto acid Ketone Medium-chain keto acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Santalane sesquiterpenoid Sesquiterpenoid logp 2.42 ALOGPS logs -3.43 ALOGPS solubility 9.34e-02 g/l ALOGPS logp 2.26 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid ChemAxon average_mass 250.3334 ChemAxon mono_mass 250.15689457 ChemAxon smiles CC(CC(=O)CC1(C)C2CC3C(C2)C13C)C(O)=O ChemAxon formula C15H22O3 ChemAxon inchi InChI=1S/C15H22O3/c1-8(13(17)18)4-10(16)7-14(2)9-5-11-12(6-9)15(11,14)3/h8-9,11-12H,4-7H2,1-3H3,(H,17,18) ChemAxon inchikey PJKNORSNWWYCMC-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 67.18 ChemAxon polarizability 27.49 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9632 Specdb::MsMs 9633 Specdb::MsMs 9634 Specdb::MsMs 16304 Specdb::MsMs 16305 Specdb::MsMs 16306 Specdb::MsMs 2818605 Specdb::MsMs 2818606 Specdb::MsMs 2818607 Specdb::MsMs 2889832 Specdb::MsMs 2889833 Specdb::MsMs 2889834 Specdb::CMs 12866 Specdb::CMs 44349 Specdb::CMs 137463 Specdb::CMs 145197 HMDB35358 #<Reference:0x000055ce320e51b8>