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Acetophenone

PubChem CID: 7410

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Compound Synonyms ACETOPHENONE, 98-86-2, 1-Phenylethanone, Phenyl methyl ketone, Methyl phenyl ketone, Acetylbenzene, Ethanone, 1-phenyl-, Hypnone, Benzoyl methide, Acetophenon, Acetylbenzol, 1-phenylethan-1-one, 1-Phenyl-1-ethanone, Benzoylmethide, Acetofenon, Benzene, acetyl-, Ketone, methyl phenyl, Hypnon, USAF EK-496, methylphenylketone, phenylmethylketone, RCRA waste number U004, 1-phenyl-ethanone, Acetofenon [Czech], Phenylethanone, Dymex, NSC 7635, FEMA No. 2009, FEMA Number 2009, CCRIS 1341, HSDB 969, Acetophenone-alpha-13C, AI3-00575, RCRA waste no. U004, EINECS 202-708-7, UNII-RK493WHV10, RK493WHV10, DTXSID6021828, CHEBI:27632, Ketone, methyl phenyl-, NSC-7635, CHEMBL274467, DTXCID501828, EC 202-708-7, ACETOPHENONE (II), ACETOPHENONE [II], Acetofenona, CAS-98-86-2, MFCD00064447, AC0, (2,2,2,-2H3)ACETOPHENONE, aceto phenone, aceto-phenone, acetyl-benzen, alpha-Acetophenone, Ethanone,1-phenyl, methyl-phenyl ketone, MFCD00008724, Benzoyl methide hypnone, Acetophenone (Standard), ACETOPHENONE [MI], SCHEMBL737, ACETOPHENONE [FCC], bmse000286, ACETOPHENONE [FHFI], ACETOPHENONE [HSDB], WLN: 1VR, Acetophenone, >=98%, FG, SCHEMBL8170205, SCHEMBL13341485, Acetophenone, analytical standard, HY-Y0989R, NSC7635, Acetophenone, >=98.0% (GC), Acetophenone, natural, 98%, FG, AFA77094, HY-Y0989, STR00017, YWB02259, Tox21_202422, Tox21_300343, Acetophenone, ReagentPlus(R), 99%, BDBM50236986, c0117, s5528, AKOS000119011, CCG-266074, DB04619, USEPA/OPP Pesticide Code: 129033, NCGC00248000-01, NCGC00248000-02, NCGC00254370-01, NCGC00259971-01, DA-70496, SY073923, DB-044220, A0061, CS-0015982, NS00010659, EN300-18050, Acetophenone, puriss. p.a., >=99.0% (GC), C07113, D71016, Q375112, Z57127548, Acetophenone, TraceCERT(R), certified reference material, InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H, 202-708-7
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)cccccc6
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Description Flavouring ingredient used in fruit flavours, leavening agent Acetophenone is a raw material for the synthesis of some pharmaceuticals and is also listed as an approved excipient by the U.S. FDA. In a 1994 report released by five top cigarette companies in the U.S., acetophenone was listed as one of the 599 additives to cigarettes., Acetophenone is the organic compound with the formula C6H5C(O)CH3. It is the simplest aromatic ketone. This colourless, viscous liquid is a precursor to useful resins and fragrances. Acetophenone is found in many foods, some of which are spearmint, watermelon, rocket salad (sspecies), and pepper (spice).
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 101.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02769, P23457, O42713, P49841, Q13464, P51449, Q92753
Iupac Name 1-phenylethanone
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.6
Superclass Benzenoids
Subclass Acetophenones
Gsk 4 400 Rule True
Molecular Formula C8H8O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key KWOLFJPFCHCOCG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -1.525
Rotatable Bond Count 1.0
State Liquid
Logd 1.45
Synonyms &alpha, -acetophenone, 1-Phenyl-1-ethanone, 1-Phenyl-ethanone, 1-phenylethan-1-one, 1-Phenylethanone, 1-Phenylethanone (acetophenone), 1-Phenylethanone, 9CI, Acetofenon, Acetophenon, Acetyl-benzene, Acetylbenzene, Acetylbenzol, alpha-Acetophenone, Benzene, acetyl-, Benzoyl methide, Benzoylmethide, Dymex, Ethanone, 1-phenyl-, FEMA 2009, Hypnon, Hypnone, Ketone, methyl phenyl, Ketone, methyl phenyl-, Methyl phenyl ketone, Methyl phenyl-ketone, Methylphenylketone, nchem.180-comp5, Phenyl, Phenyl methyl ketone, Phenylethanone, Phenylmethylketone, 1-Phenylethan-1-one, 1-Phenylethanone, 9ci, Nchem.180-comp5, (r)acetophenone, acethophenone, acetophenone, acetophenone*
Substituent Name Acetophenone, Aryl alkyl ketone, Aryl ketone, Benzoyl, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cC(C)=O
Compound Name Acetophenone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 120.058
Formal Charge 0.0
Monoisotopic Mass 120.058
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 120.15
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 -2.007669533333333
Inchi InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Smiles CC(=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

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