1.0 2010-04-08 22:04:57 UTC 2025-11-18 22:31:09 UTC FDB001413 (+/-)-alpha-Thujene Xi-3-thujene, also known as alpha-thujen or 5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Xi-3-thujene can be found in herbs and spices, which makes xi-3-thujene a potential biomarker for the consumption of this food product. α-thuiene α-thujene 2-Methyl-5-(1-methylethyl)-bicyclo(3.1.0)hex-2-ene 2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene 3-Thujene 5-Isopropyl-2-methylbicyclo(3.1.0)hex-2-ene Alpha-thuiene Alpha-thujen Alpha-thujene Bicyclo(3.1.0)hex-2-ene, 2-methyl-5-(1-methylethyl)- Origanene Thujiene C10H16 136.234 136.125200512 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene α-thujene 3917-48-4 CC(C)C12CC1C(C)=CC2 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3 KQAZVFVOEIRWHN-UHFFFAOYSA-N belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Bicyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homopolycyclic compounds Branched unsaturated hydrocarbons Cyclic olefins Polycyclic hydrocarbons Unsaturated aliphatic hydrocarbons Aliphatic homopolycyclic compound Bicyclic monoterpenoid Branched unsaturated hydrocarbon Cyclic olefin Hydrocarbon Olefin Polycyclic hydrocarbon Thujane monoterpenoid Unsaturated aliphatic hydrocarbon Unsaturated hydrocarbon a monoterpenoid thujene logp 4.07 ALOGPS logs -2.92 ALOGPS solubility 1.63e-01 g/l ALOGPS logp 2.8 ChemAxon iupac 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene ChemAxon average_mass 136.234 ChemAxon mono_mass 136.125200512 ChemAxon smiles CC(C)C12CC1C(C)=CC2 ChemAxon formula C10H16 ChemAxon inchi InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3 ChemAxon inchikey KQAZVFVOEIRWHN-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 44.72 ChemAxon polarizability 17.36 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24332 Specdb::CMs 131945 Specdb::CMs 139679 Specdb::EiMs 1818 Specdb::MsMs 12635 Specdb::MsMs 12636 Specdb::MsMs 12637 Specdb::MsMs 19307 Specdb::MsMs 19308 Specdb::MsMs 19309 Specdb::MsMs 2332043 Specdb::MsMs 2332044 Specdb::MsMs 2332045 Specdb::MsMs 2630477 Specdb::MsMs 2630478 Specdb::MsMs 2630479 HMDB0036116 50031 Allspice Type 1 specific Pimenta dioica 375272 2.0 2.0 2.0 mg/100 g Anise Type 1 specific Pimpinella anisum 271192 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Caraway Type 1 specific Carum carvi 48032 Cardamom Type 1 specific Elettaria cardamomum 105181 218.85 218.85 218.85 mg/100 g Carrot Type 1 specific Daucus carota ssp. sativus 79200 1.2 1.2 1.2 mg/100 g Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Ceylon cinnamon Type 1 specific Cinnamomum verum 128608 Cloves Type 1 specific Syzygium aromaticum 219868 Common oregano Type 1 specific Origanum vulgare 39352 1.9 1.9 1.9 mg/100 g Common sage Type 1 specific Salvia officinalis 38868 19.3 19.3 19.3 mg/100 g Common thyme Type 1 specific Thymus vulgaris 49992 Coriander Type 1 specific Coriandrum sativum 4047 Cornmint Type 1 specific Mentha arvensis 292239 Cumin Type 1 specific Cuminum cyminum 52462 2.4 2.4 2.4 mg/100 g Dill Type 1 specific Anethum graveolens 40922 13.35 13.35 13.35 mg/100 g Fennel Type 1 specific Foeniculum vulgare 48038 Green bell pepper Type 1 specific Capsicum annuum 4072 Hyssop Type 1 specific Hyssopus officinalis 39324 6.005 6.005 6.005 mg/100 g Lemon Type 1 specific Citrus limon 2708 2.8 2.8 2.8 mg/100 g Lime Type 1 specific Citrus aurantiifolia 159033 4.0 4.0 4.0 mg/100 g Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 5.2 5.2 5.2 mg/100 g Nutmeg Type 1 specific Myristica fragrans 51089 Orange bell pepper Type 1 specific Capsicum annuum 4072 Parsley Type 1 specific Petroselinum crispum 4043 12.355 24.7 0.01 mg/100 g Parsnip Type 1 specific Pastinaca sativa 4041 Pepper Type 1 specific Capsicum annuum 4072 Pepper (Spice) Type 1 specific Piper nigrum 13216 Pot marjoram Type 1 specific Origanum onites 452416 9.5 17.4 1.6 mg/100 g Pummelo Type 1 specific Citrus maxima 37334 Red bell pepper Type 1 specific Capsicum annuum 4072 Rosemary Type 1 specific Rosmarinus officinalis 39367 14.45 23.8 5.1 mg/100 g Saffron Type 1 specific Crocus sativus 82528 Spearmint Type 1 specific Mentha spicata 29719 Sweet bay Type 1 specific Laurus nobilis 85223 54.0 54.0 54.0 mg/100 g Sweet marjoram Type 1 specific Origanum majorana 268884 5.05 5.05 5.05 mg/100 g Sweet orange Type 1 specific Citrus sinensis 2711 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. Wild carrot Type 1 specific Daucus carota 4039 1.2 1.2 1.2 mg/100 g Winter savory Type 1 specific Satureja montana 49988 15.25 15.25 15.25 mg/100 g Yellow bell pepper Type 1 specific Capsicum annuum 4072 green herb wood woody