2-Methylacetophenone
PubChem CID: 11340
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2'-METHYLACETOPHENONE, 577-16-2, 1-(o-Tolyl)ethanone, 2-Methylacetophenone, 2-Acetyltoluene, 1-(2-Methylphenyl)ethanone, o-Methylacetophenone, o-Acetyltoluene, 2'-Methylacetylphenone, Ethanone, 1-(2-methylphenyl)-, Methyl o-tolyl ketone, 1-(2-methylphenyl)ethan-1-one, Acetophenone, 2'-methyl-, methyl 2-methylphenyl ketone, ortho-methylacetophenone, 1-(2-Tolyl)ethanone, 1-o-tolylethanone, MFCD00008734, NSC 84233, 1-(Methylphenyl)ethan-1-one, Ethanone, 1-(methylphenyl)-, 1-o-Tolyl-ethanone, o-Methyl acetophenone, 26444-19-9, 2'-methyl-acetophenone, 23O5EV975S, EINECS 209-408-5, EINECS 247-691-7, NSC-84233, 1-(o-tolyl)ethan-1-one, FEMA NO. 4316, CHEBI:145958, 2-METHYLACETOPHENONE [FHFI], 2-METHYLPHENYL METHYL KETONE, oAcetyltoluene, 2Acetyltoluene, UNII-23O5EV975S, oMethylacetophenone, methyl tolyl ketone, NSC84233, 2'Methylacetylphenone, 1-(o-tolyl)-ethanone, 2\'-Methylacetophenone, Acetophenone, 2'methyl, ortho-methylphenylethanone, 1-(Methylphenyl)-Ethanone, Ethanone, 1(2methylphenyl), 2?-METHYLACETOPHENONE, 1-(2-Methylphenyl)-Ethanone, 2'-Methylacetophenone, 98%, SCHEMBL112406, 1-(2-Methyl-phenyl)-ethanone, Acetophenone, 2'methyl (8CI), 2'-Methylacetophenone, >=98%, Acetophenone, 2'-methyl-(8CI), DTXSID501015360, Acetophenone, 2'-methyl- (8CI), STR03226, Ethanone, 1(2methylphenyl) (9CI), AC7820, STL146529, AKOS000120656, CS-W013374, Ethanone, 1-(2-methylphenyl)-(9CI), FM64050, HY-W012658, Ethanone, 1-(2-methylphenyl)- (9CI), AC-15885, SY002283, DB-014153, A8219, M0172, NS00042916, EN300-20993, 2 inverted exclamation mark -Methylacetophenone, 2'-Methylacetophenone, Vetec(TM) reagent grade, 98%, Q27253770, F0001-1503, 209-408-5 |
|---|---|
| Ghose Rule | False |
| 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 | CC=O)cccccc6C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-methylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXWWHNCQZBVZPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.902 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.013 |
| Synonyms | 1-(2-Methylphenyl)ethan-1-one, 1-(2-Tolyl)ethanone, 1-(O-Tolyl)ethan-1-one, 1-(O-Tolyl)ethanone, 2'-Methylacetylphenone, 2-Acetyltoluene, Methyl 2-methylphenyl ketone, Methyl O-tolyl ketone, O-Acetyltoluene, O-Methylacetophenone, Ortho-methylacetophenone, (O-Tolyl)ethan-1-one, 1-(2-Methylphenyl)ethanone, 2'-Methylacetophenone, 2-Methylphenyl methyl ketone, 2’-methylacetophenone, 2-Methylacetophenone, o-methylacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 2-Methylacetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2910036000000003 |
| Inchi | InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 |
| Smiles | CC1=CC=CC=C1C(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905 - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all