2-Methyl-6-(4-methylphenyl)heptan-3-one
PubChem CID: 71360448
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| Compound Synonyms | 1,3,5-Bisabolatrien-10-one, 2-Methyl-6-(4-methylphenyl)heptan-3-one, 39027-62-8, 2-Methyl-6-(4-methylphenyl)-3-heptanone, DTXSID20784239, CHEBI:191438 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | UWAKTEDKARQVDV-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1,3,5-Bisabolatrien-10-one, 2-Methyl-6-(4-methylphenyl)-3-heptanone |
| Heavy Atom Count | 16.0 |
| Compound Name | 2-Methyl-6-(4-methylphenyl)heptan-3-one |
| Description | Constituent of oil of Cinnamomum cassia (Chinese cinnamon). 1,3,5-Bisabolatrien-10-one is found in chinese cinnamon and herbs and spices. |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-(4-methylphenyl)heptan-3-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3 |
| Smiles | CC1=CC=C(C=C1)C(C)CCC(=O)C(C)C |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:fooddb_chem_all