Isophorone
PubChem CID: 6544
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| Compound Synonyms | ISOPHORONE, 78-59-1, Isoacetophorone, 3,5,5-Trimethylcyclohex-2-en-1-one, Isoforone, 3,5,5-Trimethyl-2-cyclohexen-1-one, 3,5,5-Trimethylcyclohex-2-enone, Isooctopherone, Isoforon, Izoforon, alpha-Isophorone, 2-Cyclohexen-1-one, 3,5,5-trimethyl-, Isophoron, .alpha.-Isophoron, 1,1,3-Trimethyl-3-cyclohexene-5-one, .alpha.-Isophorone, Caswell No. 506, 3,5,5-Trimethyl-2-cyclohexenone, FEMA No. 3553, NCI-C55618, 3,5,5-Trimethyl-2-cyclohexen-1-on, CCRIS 1353, HSDB 619, ISOPHORONE, REAG, NSC 403657, a-Isophorone, UNII-2BR99VR6WA, EINECS 201-126-0, 2BR99VR6WA, 3,5,5-Trimetil-2-cicloesen-1-one, 3,5,5-Trimethylcyclohexenone, Isophorone, 97%, EPA Pesticide Chemical Code 047401, BRN 1280721, ISOACETOPHORON, nchem.180-comp3, 3,5,5-Trimethylcyclohexen one, DTXSID8020759, CHEBI:34800, AI3-00046, ISOPHORONE [MI], ISOPHORONE [FHFI], ISOPHORONE [HSDB], 1,5,5-Trimethyl-1-cyclohexen-3-one, NSC-403657, 3,5,5-Trimethyl-2-cyclohexene-1-one, DTXCID40759, FEMA 3553, NSC4881, EC 201-126-0, 4-07-00-00165 (Beilstein Handbook Reference), 3,5,5-Trimethylcyclohexen-2-one-1, 3,3,5-Trimethyl-2-cyclohexen-1-one, 3,5,5-trimethylcyclohex-2-ene-1-one, 1,1, 3-Trimethyl-3-cyclohexene-5-one, 3,5, 5-Trimethyl-2-cyclohexene-1-one, 1,3,3-TRIMETHYLCYLOHEXEN-5-ONE, 1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE, Izoforon [Polish], 3,5-Trimethyl-2-cyclohexenone, Isoforone [Italian], 3,5-Trimetil-2-cicloesen-1-one, 3,5-Trimethyl-2-cyclohexen-1-one, 1,3-Trimethyl-3-cyclohexene-5-one, 3,5-Trimethyl-2-cyclohexene-1-one, WLN: L6V BUTJ C1 D1 D1, 2-Cyclohexen-1-one,5,5-trimethyl-, CAS-78-59-1, 3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH), alpha -isophoron, alpha -isophorone, 3,5,5-Trimetil-2-cicloesen-1-one [Italian], cyclohexane-1-one, Caswell no 506, MFCD00001584, 3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch], 3,5,5-Trimethyl-2-cyclo-hexen-1-one, Isophorone (ACGIH:OSHA), Pesticide Code: 047401, SCHEMBL22522, Isophorone, >=97%, FG, 3,5,5Trimethyl2cyclohexenone, 3,5,5Trimetil2cicloesen1one, BIDD:ER0627, 3,5,5Trimethyl2cyclohexen1on, Isophorone, analytical standard, 3,5,5Trimethyl2cyclohexen1one, 1,1,3Trimethyl3cyclohexene5one, CHEMBL1882894, 3,5,5-TRIMETHYL-2-, 2Cyclohexen1one, 3,5,5trimethyl, 3,5,5-trimethyl-cyclohex-2-enone, HY-Y0932, NSC-4881, Tox21_202312, Tox21_300050, BBL027346, NSC403657, s2998, STK801792, AKOS000120392, AKOS025243269, 3,3,5-Trimethyl-5-cyclohexen-1-one, 3,5,5-trimethylcyclohexa-2-en-1-one, 3,3,5-trimethyl-cyclohex-5-en-1-one, 3,5,5-trimethyl-cyclohex-2-en-1-one, NCGC00164006-01, NCGC00164006-02, NCGC00164006-03, NCGC00254115-01, NCGC00259861-01, 3,3,5-trimethyl-cyclohex-5 -en-1-one, AC-10580, DA-64558, FI180271, VS-08530, Isophorone, Vetec(TM) reagent grade, 97%, CS-0015924, I0151, NS00005755, 3,5,5-TRIMETHYL-5-CYCLOHEXEN-1-ONE, EN300-20384, D72515, Q415519, F0001-2053, Z104477948 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CC=CC=O)CCC6)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 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. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P37231, P05412 |
| Iupac Name | 3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.129 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 0.99 |
| Synonyms | &alpha, -isophoron, &alpha, -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, 3,5,5-Trimethyl-2-cyclohexen-1-ON, Diisophorone, alpha-Isophorone, Nchem.180-comp3, 3,5,5-trimethyl-2-cyclohexen-1-one, 3,5,5-trimethyl-2-cyclohexen-1-one (isophoron edulan 1, 3,5,5-trimethyl-2-cyclohexen-1-one (isophorone), 3,5,5-trimethyl-2-cyclohexenone, alpha-isophorone, isophorone, isophorone (4-keto) |
| Substituent Name | Cyclic ketone, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | Isophorone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7679019999999999 |
| Inchi | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| Smiles | CC1=CC(=O)CC(C1)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclohexenones |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
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