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4-Hydroxyacetophenone

PubChem CID: 7469

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Compound Synonyms 4'-Hydroxyacetophenone, 99-93-4, 4-Hydroxyacetophenone, 1-(4-Hydroxyphenyl)ethanone, P-HYDROXYACETOPHENONE, 4-Acetylphenol, Piceol, Ethanone, 1-(4-hydroxyphenyl)-, p-Acetylphenol, p-Hydroxyphenyl methyl ketone, para-Hydroxyacetophenone, p-Oxyacetophenone, Methyl p-hydroxyphenyl ketone, 4-hydroxy acetophenone, Acetophenone, 4'-hydroxy-, Phenol, p-acetyl-, Acetophenone, p-hydroxy-, 1-(4-Hydroxyphenyl)Ethan-1-One, (4-Hydroxyphenyl)ethan-1-one, USAF KF-15, 4-Hydroksyacetofenol, HYDROXYACETOPHENONE, PARA, 4-Acetophenol, 4'-hydroxy acetophenone, NSC 3698, Methyl-p-hydroxyphenyl ketone, MFCD00002359, 4-Hydroksyacetofenol [Polish], 1-(4-Hydroxy-phenyl)-ethanone, HYDROXYACETOPHENONE, G1L3HT4CMH, EINECS 202-802-8, DTXSID0029133, CHEBI:28032, Paracetamol Impurity E, AI3-12133, NSC-3698, 4-Hydroxyphenyl Methyl Ketone, CHEMBL201083, DTXCID209133, FEMA NO. 4330, EC 202-802-8, 4-HYDROXYACETOPHENONE [FHFI], c0694, PARACETAMOL IMPURITY E [EP IMPURITY], AC6, 1-(4-Hydroxyphenyl)ethanone (4-Hydroxyacetophenone), CAS-99-93-4, PARACETAMOL IMPURITY E (EP IMPURITY), UNII-G1L3HT4CMH, pAcetylphenol, pOxyacetophenone, 4Acetylphenol, Phenol, pacetyl, 4Hydroksyacetofenol, hydroxyacetophenones, pHydroxyacetophenone, 1-(4-Hydroxyphenyl)ethanone, Paracetamol Imp. E (EP), 4-Hydroxyacetophenone, Paracetamol Impurity E, p-Hydroxacetophenone, 4'hydroxyacetophenone, parahydroxyacetophenone, 4'-hyroxyacetophenone, p-hydroxy acetophenone, p-hydroxy-acetophenone, rho-hydroxyacetophenone, Acetophenone, phydroxy, 4?-Hydroxyacetophenone, 4''-hydroxyacetophenone, Acetaminophen Impurity E, Acetophenone, 4'hydroxy, 4\'-Hydroxypropiophenone, (4-hydroxyphenyl)ethanone, acetophenone, 4-hydroxy-, 1(4Hydroxyphenyl)ethanone, Methylphydroxyphenyl ketone, bmse000593, bmse000670, bmse010030, Methyl phydroxyphenyl ketone, pHydroxyphenyl methyl ketone, WLN: QR DV1, 4-HAP, SCHEMBL40866, Ethanone, 1(4hydroxyphenyl), BIDD:ER0242, 1-(4-hydroxyphenyl) ethanone, 1-(4-hydroxyphenyl)-ethanone, 4'-Hydroxyacetophenone, 99%, 278564_ALDRICH, CHEBI:24668, HY-Y0073R, 1-(4-hydroxyphenyl)-1-ethanone, 4-Hydroxyacetophenone (Standard), HYDROXYACETOPHENONE [INCI], NSC3698, 2o48, Acetophenone, 4'-hydroxy-(8CI), CS-D1120, HY-Y0073, STR01114, Tox21_200228, Tox21_303602, BDBM50177409, LT0047, STK397448, ZINC00330136, AKOS000118915, AC-6123, FH24301, NCGC00248570-01, NCGC00248570-02, NCGC00257375-01, NCGC00257782-01, 261172-42-3, DA-49721, SY009665, 4'-Hydroxyacetophenone, analytical standard, DB-269493, H0193, NS00003966, EN300-17800, 4 inverted exclamation mark -Hydroxyacetophenone, AB00443569-03, AB-131/40179700, Q7190613, Z57040434, F0001-2341, 1-(4-Hydroxyphenyl)ethanone, 4-Acetophenol, 4-Acetylphenol, 2,5-CYCLOHEXADIEN-1-ONE, 4-(1-HYDROXYETHYLIDENE)-, 202-802-8, 4'-Hydroxyacetophenone (Acetaminophen Impurity E), Pharmaceutical Secondary Standards, Certified Reference Material
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles CC=O)cccccc6))O
Heavy Atom Count 10.0
Classyfire Class Organooxygen compounds
Description 4'-hydroxyacetophenone, also known as (4-hydroxyphenyl)ethan-1-one or 4-acetylphenol, 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. 4'-hydroxyacetophenone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4'-hydroxyacetophenone is a mild, sweet, and balsam tasting compound found in sweet orange, which makes 4'-hydroxyacetophenone a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 123.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P51649, P80404, P37058, P19224, O60656, P00720, P10275
Iupac Name 1-(4-hydroxyphenyl)ethanone
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT675, NPT674, NPT958
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C8H8O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key TXFPEBPIARQUIG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -1.127
Rotatable Bond Count 1.0
Logd 1.165
Synonyms 1-(4-Hydroxyphenyl)ethanone, 9CI, 4-Acetylphenol, 4-Hydroxyacetophenone, 4-Hydroxyphenyl methyl ketone, Ameliarol, Ethanone, 1-(4-hydroxyphenyl)-, Methyl p-hydroxyphenyl ketone, p-Acetylphenol, p-Hydroxyacetophenone, p-Hydroxyphenyl methyl ketone, p-Oxyacetophenone, para-Hydroxyacetophenone, Piceol, 1-(4-hydroxy-phenyl) ethanone, 4-hydroxyacetophenone, p-hydroxy-acetophenone, p-hydroxyacetophenone, piceol
Esol Class Very soluble
Functional Groups cC(C)=O, cO
Compound Name 4-Hydroxyacetophenone
Prediction Hob Swissadme 0.0
Exact Mass 136.052
Formal Charge 0.0
Monoisotopic Mass 136.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 136.15
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.9126299999999998
Inchi InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Smiles CC(=O)C1=CC=C(C=C1)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True

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