Propiophenone
PubChem CID: 7148
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| Compound Synonyms | Propiophenone, 93-55-0, 1-phenylpropan-1-one, Ethyl phenyl ketone, Propionylbenzene, PHENYL ETHYL KETONE, 1-Phenyl-1-propanone, 1-Propanone, 1-phenyl-, Ketone, ethyl phenyl, Propionphenone, 1-Phenyl-propan-1-one, USAF EK-1235, 2-methyl-acetophenone, Benzoylethane, FEMA No. 3469, HSDB 1177, 1-phenylpropanone, UNII-E599A8OKQH, EINECS 202-257-6, NSC 16937, PROPIO-D5-PHENONE, BRN 0606215, DTXSID2044470, PROPIO-2,2-D2-PHENONE, AI3-00951, FEMA 3469, CHEBI:425902, NSC-16937, PROPIOPHENONE [MI], PROPIOPHENONE [FHFI], E599A8OKQH, PROPIOPHENONE [WHO-DD], DTXCID0024470, EC 202-257-6, PHENYL ETHYL KETONE [HSDB], 4-07-00-00680 (Beilstein Handbook Reference), Propiophenone-d5, 342610-99-5, 2-Methyl acetophenone, propiophenon, phenylethylketone, 1Phenyl1propanone, 3szb, methyl-acetophenone, MFCD00009309, 1Propanone, 1phenyl, Propiophenone, 99%, Propiophenone, >=99%, WLN: 2VR, 1-PHENYLPROPANONE-1, SCHEMBL76464, CHEMBL193446, Propiophenone, analytical standard, ECA41923, EFA84887, NLA40096, NSC16937, SNA61099, Tox21_302025, BBL027754, STL282500, AKOS000119030, CAS-93-55-0, NCGC00255954-01, Propiophenone, purum, >=99.0% (GC), FP167274, VS-08588, 1-PROPANONE,1-PHENYL PROPIOPHENONE, NS00009925, P0519, 1-PROPANONE,1-PHENYL PROPIOPHENONE, EN300-19183, Propiophenone, Vetec(TM) reagent grade, 99%, Q415446, F0001-2238, Z104473068, 202-257-6 |
|---|---|
| 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 | CCC=O)cccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in Camembert cheese, coffee, tea and roasted nuts. Flavouring ingredient. 1-Phenyl-1-propanone is found in many foods, some of which are tea, coffee and coffee products, nuts, and milk and milk products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | 1-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| 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 | KRIOVPPHQSLHCZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.225 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 2.237 |
| Synonyms | 1-Phenyl-propan-1-one, 1-phenylpropanone, 1-Propanone, 1-phenyl-, 1-PROPANONE,1-PHENYL PROPIOPHENONE, Benzoylethane, Ethyl phenyl ketone, FEMA 3469, Ketone, ethyl phenyl, Phenetol, Phenyl ethyl ketone, Propionphenone, Propionylbenzene, Propiophenone, 1-Phenylpropan-1-one, 1-Phenylpropanone, 1-PROPANONE,1-phenyl propiophenone, 1-Phenyl-1-propanone, propiophenone, propiophenone (2-methoxy-3,4-methylene dioxyphenyl-propan-1-one) |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Propiophenone |
| 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 | -2.3636036 |
| Inchi | InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
| Smiles | CCC(=O)C1=CC=CC=C1 |
| 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 Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all