4'-Ethylacetophenone
PubChem CID: 13642
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| Compound Synonyms | 4'-Ethylacetophenone, 937-30-4, 1-(4-Ethylphenyl)ethanone, 4-ETHYLACETOPHENONE, p-Ethylacetophenone, Ethanone, 1-(4-ethylphenyl)-, Acetophenone, 4'-ethyl-, p-Acetylethylbenzene, p-Ethylphenyl methyl ketone, 1-acetyl-4-ethylbenzene, LSA7B53YDO, MFCD00009262, NSC 6768, NSC-6768, EINECS 213-326-5, UNII-LSA7B53YDO, AI3-08507, 1-(4-ethylphenyl)ethan-1-one, DTXSID5061326, NSC6768, p-Ethylaceto-phenone, acetophenone, p-ethyl-, 4'-Ethylacetophenone, 97%, SCHEMBL334751, 1-(4-Ethylphenyl)ethanone #, DTXCID6048880, Acetophenone, 4'-ethyl-(8CI), CHEBI:195891, BBL027748, STL281972, AKOS000120514, CS-W021233, FE61851, AC-10913, AS-14580, SY049093, E0318, NS00012367, 4 inverted exclamation mark -Ethylacetophenone, EN300-20966, Q63398062, F0001-2255, Z104485556 |
|---|---|
| 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 | CCcccccc6))C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | P-ethylacetophenone, also known as 1-(4-ethylphenyl)ethanone, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. P-ethylacetophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-ethylacetophenone can be found in tea, which makes P-ethylacetophenone a potential biomarker for the consumption of this food product. P-ethylacetophenone exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-ethylphenyl)ethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NODGRWCMFMEGJH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Synonyms | 1-(4-Ethylphenyl)ethanone, 4-Ethylacetophenone, 4'-Ethylacetophenone, Acetophenone, 4'-ethyl-, Acetophenone, 4'-ethyl- (8CI), Ethanone, 1-(4-ethylphenyl)-, P-acetylethylbenzene, P-ethylacetophenone, P-ethylphenyl methyl ketone, p-ethylacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 4'-Ethylacetophenone |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3 |
| Smiles | CCC1=CC=C(C=C1)C(=O)C |
| 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 Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1256234