1.0 2010-04-08 22:05:42 UTC 2019-11-26 02:58:38 UTC FDB003216 3,5,5-Trimethyl-2-cyclohexen-1-one 3,5,5-Trimethyl-2-cyclohexen-1-one is a flavouring ingredient. It is present in cranberries (Vaccinium microcarpa) and saffron (Crocus sativus), as well as in other herbs and spices. α-isophoron α-isophorone 1,1, 3-Trimethyl-3-cyclohexene-5-one 1,1,3-Trimethyl-3-cyclohexene-5-one 1,5,5-Trimethyl-1-cyclohexen-3-one 2-Cyclohexen-1-one, 3,5, 5-trimethyl- 2-Cyclohexen-1-one, 3,5,5-trimethyl- 3,3,5-Trimethyl-2-cyclohexen-1-one 3,5, 5-Trimethyl-2-cyclohexene-1-one 3,5,5-Trimethyl-2-cyclohexen-1-on 3,5,5-Trimethyl-2-cyclohexene-1-one 3,5,5-Trimethyl-2-cyclohexenone 3,5,5-trimethylcyclohex-2-en-1-one 3,5,5-Trimethylcyclohex-2-enone 3,5,5-Trimethylcyclohexen one 3,5,5-Trimethylcyclohexen-2-one-1 3,5,5-Trimethylcyclohexenone 3,5,5-Trimetil-2-cicloesen-1-one a-Isophorone alpha -Isophoron alpha -Isophorone Alpha-isophorone DIIsophorone FEMA 3553 Isoacetophorone Isoforon Isoforone Isooctopherone Isophoron Isophorone Isophorone, reag Izoforon nchem.180-comp3 C9H14O 138.2069 138.10446507 3,5,5-trimethylcyclohex-2-en-1-one isophorone 78-59-1 CC1=CC(=O)CC(C)(C)C1 InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 HJOVHMDZYOCNQW-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclohexenone Hydrocarbon derivative Organic oxide cyclic ketone enone Liquid logp 1.90 ALOGPS logs -1.86 ALOGPS solubility 1.89e+00 g/l ALOGPS melting_point -8.1 oC logp 2.32 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 3,5,5-trimethylcyclohex-2-en-1-one ChemAxon average_mass 138.2069 ChemAxon mono_mass 138.10446507 ChemAxon smiles CC1=CC(=O)CC(C)(C)C1 ChemAxon formula C9H14O ChemAxon inchi InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 ChemAxon inchikey HJOVHMDZYOCNQW-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 42.65 ChemAxon polarizability 16.22 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4163 Specdb::MsIr 4164 Specdb::MsMs 11990 Specdb::MsMs 11991 Specdb::MsMs 11992 Specdb::MsMs 18662 Specdb::MsMs 18663 Specdb::MsMs 18664 Specdb::MsMs 2238095 Specdb::MsMs 2322925 Specdb::MsMs 2322926 Specdb::MsMs 2322927 Specdb::MsMs 2616450 Specdb::MsMs 2616451 Specdb::MsMs 2616452 Specdb::CMs 22065 Specdb::CMs 26916 Specdb::CMs 28166 Specdb::CMs 28185 Specdb::CMs 28544 Specdb::CMs 100605 Specdb::CMs 100606 Specdb::CMs 100607 Specdb::CMs 100608 Specdb::CMs 130532 Specdb::CMs 138266 Specdb::NmrOneD 18242 Specdb::NmrOneD 18243 Specdb::NmrOneD 18244 Specdb::NmrOneD 18245 Specdb::NmrOneD 18246 Specdb::NmrOneD 18247 Specdb::NmrOneD 18248 Specdb::NmrOneD 18249 Specdb::NmrOneD 18250 Specdb::NmrOneD 18251 Specdb::NmrOneD 18252 Specdb::NmrOneD 18253 Specdb::NmrOneD 18254 Specdb::NmrOneD 18255 Specdb::NmrOneD 18256 Specdb::NmrOneD 18257 Specdb::NmrOneD 18258 Specdb::NmrOneD 18259 Specdb::NmrOneD 18260 Specdb::NmrOneD 18261 HMDB31195 #<Reference:0x000055ce3327f3d8> Cherry tomato Type 1 specific Solanum lycopersicum var. cerasiforme 195583 Fruits Unknown generic Garden tomato Type 1 specific Solanum lycopersicum 4081 Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755 Herbs and Spices Unknown generic Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.006 0.006 0.006 mg/100 g Saffron Type 1 specific Crocus sativus 82528 White mustard Type 1 specific Sinapis alba 3728 camphor camphoraceous cedarwood cooling fruity green leather musty sweet tobacco woody