2,6,6-Trimethyl-2-cyclohexen-1-one
PubChem CID: 88332
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| Compound Synonyms | 2,6,6-Trimethylcyclohex-2-en-1-one, 2,6,6-Trimethyl-2-cyclohexen-1-one, 20013-73-4, 2,6,6-trimethyl-2-cyclohexenone, 2-Cyclohexen-1-one, 2,6,6-trimethyl-, EINECS 243-465-7, UNII-077U78EJL5, 077U78EJL5, DTXSID10173830, 2,2,6-TRIMETHYLCYCLOHEX-5-ENONE, SCHEMBL2996151, DTXCID3096321, 2,6,6- Trimethyl-2-cyclohexenon, 2,6,6-trimethyl-cyclohex-2-enone, BCP25842, AKOS040767336, 2,6,6-trimethyl-cyclohex-2-en-1-one, DB-239557, NS00021814, Q27236270, 2,6,6-Trimethyl-1-Cyclohex-2-Enone, 2-Cyclohexen-1-one, 2,6,6-trimethyl-, 2,6,6-Trimethyl-2-cyclohexen-1-one, 2-Cyclohexen-1-one, 2,6,6-trimethyl-, 2,6,6-Trimethyl-2-cyclohexen-1-one, 2,2,6-Trimethylcyclohex-5-enone, 2,6,6-Trimethyl-2-cyclohexenone, 243-465-7 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | NAXZOZQQIIMORY-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-Cyclohexen-1-one, 2,6,6-trimethyl-, 2,6,6-trimethyl-2-cyclohexen-1-one, 2,6,6-Trimethyl-2-cyclohexenone, 2,6,6-trimethylcyclohex-2-en-1-one, 2,6,6-Trimethylcyclohex-2-enone, 5-Cyclohexen-1-one, 2,2,6-trimethyl |
| Heavy Atom Count | 10.0 |
| Compound Name | 2,6,6-Trimethyl-2-cyclohexen-1-one |
| Description | 2,6,6-trimethylcyclohex-2-en-1-one is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2,6,6-trimethylcyclohex-2-en-1-one is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6,6-trimethylcyclohex-2-en-1-one can be found in tea, which makes 2,6,6-trimethylcyclohex-2-en-1-one a potential biomarker for the consumption of this food product. |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylcyclohex-2-en-1-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3 |
| Smiles | CC1=CCCC(C1=O)(C)C |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C9H14O |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all