1.0 2010-04-08 22:09:01 UTC 2019-11-26 03:03:36 UTC FDB010229 Santalol (alpha and beta) Santalol (alpha and beta) is also known as santalol (α and β). Santalol (alpha and beta) is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Santalol (alpha and beta) is a sweet, deep, and sandalwood tasting compound found in wild celery, which makes santalol (alpha and beta) a potential biomarker for the consumption of this food product. Santalol Santalol, alpha- and beta- C30H48O2 440.712 440.365430786 (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol 11031-45-1 [H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1 MDCTURIGCBTRQI-DUVCVOTCSA-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 Fatty alcohols Hydrocarbon derivatives Primary alcohols Alcohol Aliphatic homopolycyclic compound Fatty acyl Fatty alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Primary alcohol Santalane sesquiterpenoid Sesquiterpenoid logp 3.93 ALOGPS logs -4.15 ALOGPS solubility 1.54e-02 g/l ALOGPS logp 2.82 ChemAxon pka_strongest_acidic 16.64 ChemAxon pka_strongest_basic -2.1 ChemAxon iupac (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol ChemAxon average_mass 440.712 ChemAxon mono_mass 440.365430786 ChemAxon smiles [H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO ChemAxon formula C30H48O2 ChemAxon inchi InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1 ChemAxon inchikey MDCTURIGCBTRQI-DUVCVOTCSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 67.47 ChemAxon polarizability 26.9 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 104487 Specdb::MsMs 104488 Specdb::MsMs 104489 Specdb::MsMs 170787 Specdb::MsMs 170788 Specdb::MsMs 170789 Wild celery Type 1 specific Apium graveolens 4045 101.2 101.2 101.2 mg/100 g deep sandalwood sweet woody allergenic 43 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. trichomonicide 1379