| Phytochemical Name : Damascenone |
| PCNDIDD0006 |
| Pubchem CID : 5366074 |
| Molecular formula: C13H18O |
| Canonical SMILES : CC=CC(=O)C1=C(C=CCC1(C)C)C |
Synonymes : Damascenone|beta-Damascenone|23696-85-7|23726-93-4|trans-beta-Damascenone|trans-damascenone|.beta.-Damascenone|1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one|2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-|(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one|FEMA No. 3420|Damascenone (natural)|(E)-.beta.-Damascenone|(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one|UNII-U66V25TBO0|U66V25TBO0|(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one|2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)-|EINECS 245-833-2|EINECS 245-844-2|4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-4-one|1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one|2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-|2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene|1-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2E-buten-1-one|(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one|2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)|DTXSID6041397|fermentone|Damascenone, trans-|damascenone (e-beta)|(E)-beta-damascenone|beta-(E)-damascenone|2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene|trans-.beta.-Damascenone|.beta.-(E)-Damascenone|DAMASCENONE,.BETA.-|SCHEMBL80947|DISCONTINUED, UNSTABLE'|trans-2,6,6-Trimethyl-1-crotonylcyclohexa-1,3-diene|Damascenone, analytical standard|TRANS-.BETA.-DAMASCENON|CHEMBL3733030|CHEBI:67251|.BETA.-DAMASCENONE [MI]|DTXCID80196511|DTXSID90885242|.BETA.-DAMASCENON, TRANS-|1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one; 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene; 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene|HY-N2543|Tox21_304001|LMPR01070304|MFCD00101024|s6431|AKOS015914961|NCGC00357220-01|AC-34815|BS-16271|CAS-23696-85-7|CS-0022815|1-crotonoyl-2,6,6-trimethylcyclohexa-1,3-diene|2,6,6-trimethyl-1-crotonoyl-1,3-cyclohexadiene|A816852|Q416126|(E)-beta-Damascenone 1000 microg/mL in Acetonitrile|Damascenone, certified reference material, TraceCERT(R)|1-(2,6,6-trimethylcyclohexa-1,3-dienyl)-2-buten-1-one|4-(2,6,6-Trimethyl cyclohexa-1,3-dienyl)but-2-en-4-one|(E)-1-(2,6,6-trimethylcyclohexa-1,3-dienyl)but-2-en-1-one|2-buten-1-ona, 1-(2,6,6-trimetil-1,3-ciclohexadien-1-il)-|(e)-1-(2,6,6-trimethyl-1-cyclohexa-1,3-dienyl)but-2-en-1-one|Damascenone, natural, 1.1-1.3 wt. % (190 proof ethanol), FG|(2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one|1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one, trans-|2-buten-1-ona, 1-(2,6,6-trimetil-1,3-ciclohexadien-1-il)-, (2e)-|4-(2,6,6-TRIMETHYL CYCLOHEXA-1,3-DIENYL) BUT-2-EN-4-ONE [FHFI]|1 - (2,6,6 - trimethyl - 1,3 - cyclohexadien - 1 - yl) - 2 - buten - 1 - one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.190 |
| Log Po/w (XLOGP3) : -0.380 |
| Log Po/w (WLOGP) : -1.370 |
| Log Po/w (MLOGP) : 0.060 |
| Log Po/w (SILICOS-IT) : -0.070 |
| Consensus Log Po/w : -0.120 |