(E)-beta-Damascone
PubChem CID: 5374527
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| Compound Synonyms | 23726-91-2, 245-842-1, E-beta-damascone, damascone, (E)-beta-Damascone, (E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one, 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one, 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, DTXSID7051890, (E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one, 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-, I75J0X33Q6, MFCD00661756, (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one, Rose dihydroketone, 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one, (E)-1-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-one, 4-(2.6.6-TRIMETHYL CYCLOHEX-1-ENYL)-BUT-2-EN-4-ONE, Damasione, FEMA 3243, trans-beta-Damascone, beta-Damascone, (E)-, EINECS 245-842-1, BRN 2046078, UNII-J131X1Y3RE, UNII-I75J0X33Q6, .beta.-Damascone, damascone (e-beta-), (E)-1-(2,6,6-Trimethylcyclohex-1-enyl)-2-buten-1-one, (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one, 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-, , A-Damascone (Standard), EC 245-842-1, SCHEMBL128464, (E)-.BETA.-DAMASCONE, TRANS-.BETA.-DAMASCONE, J131X1Y3RE, CHEMBL4565078, DTXCID50210415, .BETA.-DAMASCONE, TRANS-, CHEBI:192137, .BETA.-DAMASCONE, (E)-, HY-N10013R, FEMA NO. 3243, E-, Tox21_304045, 2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYLCYCLOHEX-1-ENYL)-, (E)-, HY-N10013, STL570067, AKOS006228373, beta-Damascone, >=95%, sum of isomers, NCGC00357252-01, DA-62648, beta-Damascone, technical, >=90% (GC), CAS-23726-91-2, 2,6,6-Trimethyl-1-crotonoyl-1-cyclohexene, CS-0253684, NS00093616, G12617, trans-2,6,6-trimethyl-1-crotonoyl-1-cyclohexene, Q1051071, 1-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-2-en-1-one, TRANS-2,6,6-TRIMETHYL-1-CROTONYLCYCLOHEX-1-ENE, (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)-but-2-en-1-one, 3-Buten-1-one, 4-[2,6,6-trimethyl-1(or 2)-cyclohexen-1-yl]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | C/C=C/C=O)C=CC)CCCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | BGTBFNDXYDYBEY-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Damascone, alpha-Damascone, (e )- β -damascone, (e)- β -damascone, beta-damascone, β-damascone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)C(C)=C(C)C |
| Compound Name | (E)-beta-Damascone |
| Kingdom | Organic compounds |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+ |
| Smiles | C/C=C/C(=O)C1=C(CCCC1(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
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