2'-Hydroxyacetophenone
PubChem CID: 8375
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2'-Hydroxyacetophenone, 118-93-4, 1-(2-Hydroxyphenyl)ethanone, 2-Acetylphenol, O-HYDROXYACETOPHENONE, o-Acetylphenol, o-Hydroxyphenyl methyl ketone, 104809-67-8, 1-(2-Hydroxyphenyl)Ethan-1-One, 2-Hydroxyphenyl methyl ketone, Acetophenone, 2'-hydroxy-, Ethanone, 1-(2-hydroxyphenyl)-, Methyl 2-hydroxyphenyl ketone, Acetophenone, o-hydroxy-, USAF KE-20, 2/'-Hydroxyacetophenone, FEMA No. 3548, 125507-95-1, NSC 16933, 2-Hydroxyacetylbenzene, MFCD00002219, 1-(2-hydroxyphenyl)-ethanone, CHEMBL3187012, DTXSID7040285, 2-Acetophenol, NSC-16933, 3E533Z76W0, 2,4-Cyclohexadien-1-one, 6-(1-hydroxyethylidene)- (9CI), WLN: QR BV1, Ethanone, 1-(hydroxyphenyl)-, 1189865-36-8, FEMA 3548, Paracetamol Impurity I, 2'-hydroxy-acetophenone, EINECS 204-288-0, BRN 0386123, o-acetyl phenol, AI3-12134, UNII-3E533Z76W0, 1-(2-Hydroxyphenyl)ethanone, Paracetamol Imp. I (EP), 2-Hydroxyacetophenone, Paracetamol Impurity I, 2,4-Cyclohexadien-1-one, 6-(1-hydroxyethylidene)-, orthohydroxyacetophenone, 2`-Hydroxyacetophenone, 2\'-Hydroxyacetophenone, Ethanone,1-(2-hydroxyphenyl)-, labeled with carbon-14 (9CI), 1-(hydroxyphenyl)ethanone, 1-(2-Hydroxyphenyl)etanone, SCHEMBL40865, 2-Acetophenol, 2-Acetylphenol, 4-08-00-00320 (Beilstein Handbook Reference), ACETOPHENONE,2-HYDROXY, 1-(2-hydroxy-phenyl)ethanone, 1-(2-hydroxy phenyl)-ethanone, 1-(2-hydroxy-phenyl)-ethanone, 2'-Hydroxyacetophenone - 95%, DTXCID5020285, HY-Y1426R, NSC9263, 2'-Hydroxyacetophenone, >=98%, CHEBI:145716, 2'-Hydroxyacetophenone (Standard), 1-(2-Hydroxyphenyl)ethanone, 9CI, Acetophenone, 2'-hydroxy- (8CI), HY-Y1426, NSC-9263, NSC16933, NSC44452, PXB86536, STR00372, Tox21_301119, 2-HYDROXYACETOPHENONE [FHFI], BBL012126, BDBM50140214, NSC-44452, s9375, STL163508, 2`-Hydroxyacetophenone 2-Acetylphenol, AKOS000118832, AC-5622, CCG-266129, CS-W020051, FH64535, PS-3396, NCGC00248294-01, NCGC00257527-01, BP-13220, CAS-118-93-4, FH171307, 2'-Hydroxyacetophenone, analytical standard, DB-269423, H0192, NS00020731, PARACETAMOL IMPURITY I [EP IMPURITY], EN300-18385, 2'-Hydroxyacetophenone, ReagentPlus(R), 99%, D70588, 2'-Hydroxyacetophenone (Acetaminophen Impurity I), doi:10.14272/JECYUBVRTQDVAT-UHFFFAOYSA-N.1, Q27257104, Z57101014, 2'-Hydroxyacetophenone, Vetec(TM) reagent grade, 98%, F1908-0162, InChI=1/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H |
|---|---|
| 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)cccccc6O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in tomato, cassia (Cinnamomum cassia), fried beef, rum, whiskey, cocoa, coffee and black tea. Flavouring ingredient. 2'-Hydroxyacetophenone is found in many foods, some of which are garden tomato, tea, chinese cinnamon, and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 1-(2-hydroxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JECYUBVRTQDVAT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.761 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.62 |
| Synonyms | 1-(2-Hydroxyphenyl)ethanone, 9CI, 2-Acetylphenol, 2-Hydroxyacetophenone, 2-Hydroxyacetylbenzene, 2-Hydroxyphenyl methyl ketone, Acetophenone, 2'-hydroxy- (8CI), FEMA 3548, Methyl 2-hydroxyphenyl ketone, o-Acetylphenol, o-Hydroxyacetophenone, o-Hydroxyphenyl methyl ketone, 1-(2-Hydroxyphenyl)ethanone, O-Acetylphenol, O-Hydroxyacetophenone, O-Hydroxyphenyl methyl ketone, 1-(2-Hydroxyphenyl)ethanone, 9ci, Acetophenone, 2'-hydroxy- (8ci), 1-(2-Hydroxyphenyl)ethanone, sodium salt, 2'-Hydroxyacetophenone, 1-(2-hydroxyphenyl)-ethanone, 1-(2-hydroxyphenyl)ethanone, 2'-hydroxy-acetophenone, o-hydroxy-acetophenone, o-hydroxyacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 2'-Hydroxyacetophenone |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.27173 |
| Inchi | InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 |
| Smiles | CC(=O)C1=CC=CC=C1O |
| 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 Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050305 - 4. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150 - 8. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Ichangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all