Ethanone, 1-(2,4,6-trimethylphenyl)-
PubChem CID: 15461
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| Compound Synonyms | 1667-01-2, 2',4',6'-TRIMETHYLACETOPHENONE, 1-Mesitylethanone, Acetomesitylene, Acetylmesitylene, Ethanone, 1-(2,4,6-trimethylphenyl)-, Mesityl methyl ketone, 1-(2,4,6-trimethylphenyl)ethanone, 2,4,6-trimethylacetophenone, Acetophenone, 2',4',6'-trimethyl-, Methyl 2,4,6-trimethylphenyl ketone, 1,3,5-Trimethyl-2-acetylbenzene, NSC 65636, 1-mesitylethan-1-one, AI3-11164, 1-acetyl-2,4,6-trimethylbenzene, EINECS 216-783-9, MFCD00008735, J9E8ZRC2WE, 51885-97-3, 1-(2,4,6-trimethylphenyl)ethan-1-one, DTXSID1061865, NSC-65636, 1-(2,4,6-trimethyl-phenyl)-ethanone, 1-(2,4,6-Trimethylphenyl)-1-ethanone, 2-Acetylmesitylene, 1-Mesitylethanone #, Methyl mesityl ketone, UNII-J9E8ZRC2WE, R1204, NCIOpen2_000113, 2',6'-Trimethylacetophenone, SCHEMBL698413, 2,4,6-Trimethyl-acetophenone, 1,5-Trimethyl-2-acetylbenzene, Acetophenone,4',6'-trimethyl-, DTXCID2035350, Ethanone,4,6-trimethylphenyl)-, acetophenone, 2,4,6-trimethyl-, Methyl 2,6-trimethylphenyl ketone, 2',4', 6'-trimethylacetophenone, 2',4',6'-trimethyl acetophenone, ALBB-022477, NSC65636, 2', 4', 6'-trimethylacetophenone, (2',4',6'-Trimethyl)acetophenone, STL281391, 1-(2,4,6-Trimethylphenyl)-ethanone, AKOS000120526, FT70931, Ethanone,1-(2,4,6-trimethylphenyl)-, s10572, AS-10615, BP-12622, SY008923, 2',4',6'-Trimethylacetophenone, 97+%, DB-019843, DB-302838, Acetophenone, 2',4',6'-trimethyl-(8CI), CS-0074269, NS00025454, EN300-20900, 2',4',6'-Trimethylacetophenone, >=98.0% (GC), Q63396022, F2146-0688, 2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Trimethylacetophenone, 216-783-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CcccC)ccc6)C))C=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4,6-trimethylphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XWCIICLTKWRWCI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,4,6-trimethylacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Ethanone, 1-(2,4,6-trimethylphenyl)- |
| Exact Mass | 162.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 162.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1)C)C(=O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279