4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
PubChem CID: 12858404
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| Compound Synonyms | 39721-65-8, 4-[(1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-butanone, 4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one, 4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone, (r)-(+)-dihydro-alpha-ionone, (+)-Dihydro-alpha-ionone, SCHEMBL24459467, FEMA 3628, JHJCHCSUEGPIGE-LBPRGKRZSA-N, DTXSID801213585, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone #, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-(R)-2-Butanone, 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (R)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Dihydro-alpha-ionone is a flavouring ingredient for artificial fruit flavours. It is found in peaches, raspberry, Rubus hybrid fruits, Chinese scented green tea and alfalfa extract. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHJCHCSUEGPIGE-LBPRGKRZSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.98 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.622 |
| Synonyms | (+)-Dihydro-alpha-ionone, (R)-(+)-Dihydro-alpha-ionone, 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (R)-, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-(R)-2-butanone, FEMA 3628, Dihydro-a-ionone, Dihydro-α-ionone, (+)-dihydro-alpha-Ionone, (R)-(+)-dihydro-alpha-Ionone |
| Compound Name | 4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.6296716 |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1 |
| Smiles | CC1=CCCC([C@H]1CCC(=O)C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients