2,4-Dimethylacetophenone
PubChem CID: 6985
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| Compound Synonyms | 2',4'-Dimethylacetophenone, 89-74-7, 1-(2,4-DIMETHYLPHENYL)ETHANONE, 2,4-Dimethylacetophenone, Acetyl-m-xylene, Ethanone, 1-(2,4-dimethylphenyl)-, 4-Acetyl-m-xylene, Acetophenone, 2',4'-dimethyl-, 1-(2,4-Dimethylphenyl)ethan-1-one, FEMA No. 2387, Methyl 2,4-dimethylphenyl ketone, 8K29ME27YA, 2,4-dimethylacetophenon, EINECS 201-935-9, MFCD00003571, NSC 15333, NSC-15333, (2,4-Dimethylphenyl)ethanone, AI3-20801, 2,4-DIMETHYLACETOPHENONE [FHFI], UNII-8K29ME27YA, 1-(2,4-Dimethylphenyl)Ethanone, 2,4-Dimethylacetophenone, 2,4-Dimethylphenyl Methyl Ketone, 2',4'-Dimethylacetophenone, NSC15333, 2,4-dimethyl-acetophenone, Acetophenone,4'-dimethyl-, SCHEMBL96218, 2',4'-Dimethyl-Acetophenone, 2'',4''-Dimethylacetophenone, CHEMBL541939, DTXSID9058997, FEMA 2387, Methyl 2,4 dimethylphenyl ketone, CHEBI:195895, 1-(2,4-dimethylphenyl)-ethanone, 1-(2,4-dimethyl-phenyl)-ethanone, 2',4'-Dimethylacetophenone, 96%, STR06914, 1-(2,4-Dimethylphenyl)ethanone #, CK2555, STK411181, AKOS000120519, 1-(2,4-Dimethylphenyl)ethanone, 9CI, 2,4-(CH3)2C6H3-COCH3, CS-W016334, FD69977, HY-W015618, Acetophenone, 2',4'-dimethyl- (8CI), AC-11737, PD158323, SY013632, 2',4'-Dimethylacetophenone, >=96%, FG, DB-003233, D1879, NS00021382, EN300-20896, Q27270656, F0001-2200, 2 inverted exclamation mark ,4 inverted exclamation mark -Dimethylacetophenone, 201-935-9 |
|---|---|
| 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 | Ccccccc6)C))C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. 2',4'-Dimethylacetophenone is found in tea. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(2,4-dimethylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSDSKVWQTONQBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.389 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.544 |
| Synonyms | (2,4-Dimethylphenyl)ethanone, 1-(2,4-Dimethylphenyl)-ethanone, 1-(2,4-Dimethylphenyl)ethanone, 1-(2,4-Dimethylphenyl)ethanone, 9CI, 2,4-Dimethylacetophenone, 2', 4'-Dimethylacetophenone, 2',4'-Dimethyl-acetophenone, 4-Acetyl-m-xylene, Acetophenone, 2',4'-dimethyl-, Acetophenone, 2',4'-dimethyl- (8CI), Acetyl-m-xylene, Ethanone, 1-(2, 4-dimethylphenyl)-, Ethanone, 1-(2,4-dimethylphenyl)-, FEMA 2387, Methyl 2,4-dimethylphenyl ketone, 1-(2,4-Dimethylphenyl)ethanone, 9ci, Acetophenone, 2',4'-dimethyl- (8ci), 2,4-dimethylphenylethanone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 2,4-Dimethylacetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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 | -2.917207363636364 |
| Inchi | InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3 |
| Smiles | CC1=CC(=C(C=C1)C(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802 - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all