1.0 2010-04-08 22:15:19 UTC 2019-11-26 03:19:34 UTC FDB020866 1'-Acetoxychavicol Constituent of Acorus calamus (sweet flag). 1'-Acetoxychavicol is found in herbs and spices and root vegetables. (AlphaS)-4-(acetyloxy)-a-ethenylbenzenemethanol (AlphaS)-4-(acetyloxy)-α-ethenylbenzenemethanol 1'-Acetoxychavicol 1'-Acetoxychavicol acetic acid C13H14O4 234.2479 234.089208936 (1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate 1'-acetoxychavicol acetate 151986-17-3 CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 JAMQIUWGGBSIKZ-ZDUSSCGKSA-N belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenol esters Organic compounds Benzenoids Phenol esters Aromatic homomonocyclic compounds Benzyloxycarbonyls Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Phenoxy compounds Aromatic homomonocyclic compound Benzyloxycarbonyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ester Phenoxy compound Monolignols acetate ester phenylpropanoid logp 2.58 ALOGPS logs -3.31 ALOGPS solubility 1.15e-01 g/l ALOGPS logp 2.05 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac (1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate ChemAxon average_mass 234.2479 ChemAxon mono_mass 234.089208936 ChemAxon smiles CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1 ChemAxon formula C13H14O4 ChemAxon inchi InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 ChemAxon inchikey JAMQIUWGGBSIKZ-ZDUSSCGKSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 61.99 ChemAxon polarizability 24.06 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11738 Specdb::CMs 156526 Specdb::MsMs 291910 Specdb::MsMs 291911 Specdb::MsMs 291912 Specdb::MsMs 331942 Specdb::MsMs 331943 Specdb::MsMs 331944 Specdb::MsMs 2786677 Specdb::MsMs 2786678 Specdb::MsMs 2786679 Specdb::MsMs 2918516 Specdb::MsMs 2918517 Specdb::MsMs 2918518 HMDB41006 #<Reference:0x000055ce3069cdb0> Herbs and Spices Unknown generic Root vegetables Unknown generic