1-(2,4-Dimethylphenyl)propan-1-one
PubChem CID: 583762
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| Compound Synonyms | 1-(2,4-dimethylphenyl)propan-1-one, 35031-55-1, 2-4-dimethylpropiophenone, 1-Propanone, 1-(2,4-dimethylphenyl)-, MFCD01993683, 1-(2,4-Dimethyl-phenyl)-propan-1-one, 1-(2,4-Dimethylphenyl)-1-propanone, 2,4-Dimethylpropiophenone, SCHEMBL581464, UWFRVQVNYNPBEF-UHFFFAOYSA-N, DTXSID801310078, 2a(2),4a(2)-Dimethylpropiophenone, STK397401, 2,5-DimethylphenylA currencythylketon, AKOS000152920, 1-(2,4-dimethylphenyl) propan-1-one, 1-(2,4-Dimethylphenyl)-1-propanone #, BS-37802, CS-0316128, N12084 |
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| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | 2,4-dimethylpropiophenone 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. 2,4-dimethylpropiophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 2,4-dimethylpropiophenone can be found in tea, which makes 2,4-dimethylpropiophenone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dimethylphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C11H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWFRVQVNYNPBEF-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.734 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.276 |
| Compound Name | 1-(2,4-Dimethylphenyl)propan-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 162.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.2006384 |
| Inchi | InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 |
| Smiles | CCC(=O)C1=C(C=C(C=C1)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| 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 Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all