1.0 2020-04-02 17:37:08 UTC 2025-11-19 03:07:42 UTC FDB097248 Caryophyllen-beta C13H23NO6 289.3248 289.152537473 (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene caryophyllene C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18) BSVHAXJKBCWVDA-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 Branched unsaturated hydrocarbons Cyclic olefins Polycyclic hydrocarbons Unsaturated aliphatic hydrocarbons Aliphatic homopolycyclic compound Branched unsaturated hydrocarbon Caryophyllane sesquiterpenoid Cyclic olefin Hydrocarbon Olefin Polycyclic hydrocarbon Sesquiterpenoid Unsaturated aliphatic hydrocarbon Unsaturated hydrocarbon Caryophyllane sesquiterpenoids Caryophyllane sesquiterpenoids Humulenes beta-caryophyllene logp 5.35 ALOGPS logs -4.83 ALOGPS solubility 3.01e-03 g/l ALOGPS logp 4.52 ChemAxon iupac (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene ChemAxon average_mass 289.3248 ChemAxon mono_mass 289.152537473 ChemAxon smiles C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O ChemAxon formula C13H23NO6 ChemAxon inchi InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18) ChemAxon inchikey BSVHAXJKBCWVDA-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 67.45 ChemAxon polarizability 25.65 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5643 Specdb::CMs 103774 Specdb::CMs 159178 Specdb::EiMs 1633 Specdb::NmrOneD 252728 Specdb::NmrOneD 252729 Specdb::NmrOneD 252730 Specdb::NmrOneD 252731 Specdb::NmrOneD 252732 Specdb::NmrOneD 252733 Specdb::NmrOneD 252734 Specdb::NmrOneD 252735 Specdb::NmrOneD 252736 Specdb::NmrOneD 252737 Specdb::NmrOneD 252738 Specdb::NmrOneD 252739 Specdb::NmrOneD 252740 Specdb::NmrOneD 252741 Specdb::NmrOneD 252742 Specdb::NmrOneD 252743 Specdb::NmrOneD 252744 Specdb::NmrOneD 252745 Specdb::NmrOneD 252746 Specdb::NmrOneD 252747 Specdb::MsMs 44232 Specdb::MsMs 44233 Specdb::MsMs 44234 Specdb::MsMs 157719 Specdb::MsMs 157720 Specdb::MsMs 157721 Specdb::MsMs 2279492 Specdb::MsMs 2279493 Specdb::MsMs 2279494 Specdb::MsMs 3088903 Specdb::MsMs 3088904 Specdb::MsMs 3088905 HMDB0061842 Grape Type 1 specific Vitis 3603 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 Milk (Cow) Type 2 specific 100.01475 450.0 0.132 uM Pepper Type 1 specific Capsicum annuum 4072