(Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
PubChem CID: 6436548
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| Compound Synonyms | (Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one, 23726-94-5, 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-, K75Q978U9D, 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)-, a-damascone, alpha damascone, (Z)-alpha-damascone, UNII-K75Q978U9D, Damascone, alpha, EINECS 245-845-8, 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one, SCHEMBL2131065, (Z)-.ALPHA.-DAMASCONE, (2Z)-1-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)BUT-2-EN-1-ONE, DTXSID2051891, (S)-(E)-(-)-alpha-damascone, .ALPHA.-DAMASCONE, (Z)-, cis-2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, DB-237013, NS00013180, cis-2,6,6-trimethyl-1-crotonoyl-2-cyclohexene, Q27282037, 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Detected as minor constituent of black tea leaves (nearly racemic mixture). alpha-Damascone is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 3.2 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbonyl compounds |
| Molecular Formula | C13H20O |
| Inchi Key | CRIGTVCBMUKRSL-ALCCZGGFSA-N |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | (S)-(E)-(-)-alpha-damascone, a-Damascone, Yiyeliangwanoside II, Α-damascone, (S)-(e)-(-)-alpha-Damascone |
| Compound Name | (Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5- |
| Smiles | C/C=C\C(=O)C1C(=CCCC1(C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Enones |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all