4-Acetylanisole
PubChem CID: 7476
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| Compound Synonyms | 4'-Methoxyacetophenone, 100-06-1, 4-Methoxyacetophenone, 4-Acetylanisole, 1-(4-Methoxyphenyl)ethanone, p-Methoxyacetophenone, Acetanisole, Novatone, Ethanone, 1-(4-methoxyphenyl)-, Linarodin, 1-(4-methoxyphenyl)ethan-1-one, Vananote, P-ACETYLANISOLE, 4-Methoxyphenyl methyl ketone, Acetophenone, 4'-methoxy-, p-Methoxyphenyl methyl ketone, Methyl p-methoxyphenyl ketone, 4-Methoxyacetofenon, p-methoxy acetophenone, Methyl 4-methoxyphenyl ketone, FEMA No. 2005, Anisyl, p-, methyl ketone, 4-Methoxyacetofenon [Czech], acetylanisole, 4-Methoxy-acetophenone, NSC 209523, EINECS 202-815-9, UNII-0IRH2BR587, MFCD00008745, p-Metoxyacetophenone, 0IRH2BR587, DTXSID2044347, CHEBI:86567, 4-methoxy acetophenone, AI3-00227, para-Methoxyacetophenone, 4'-methoxy-acetophenone, NSC-5601, Acetophenone, p-methoxy-, ACETANISOLE [FCC], ACETANISOLE [FHFI], NSC-209523, 1-(4-methoxyphenyl)-ethanone, CHEMBL401912, DTXCID0024347, HSDB 8319, EC 202-815-9, 1-(4-methoxyphenyl)ethanone-OCD3, Acetanisole (FCC), 4-Methoxyacetofenon (Czech), WLN: 1VR DO1, 4-METHOXYACETOPHENONE (D3), 1804943-43-8, pAcetylanisole, Bananote, 4-Acetoanisole, 4-Methoxyphenylacetone, Mebeverine Hydrochloride Imp. A (Pharmeuropa), 4Methoxyacetofenon, pMethoxyacetophenone, 4methoxyacetophenone, p-methoxyactophenone, 4'methoxyacetophenone, paramethoxyacetophenone, p -methoxyacetophenone, p-methoxy-acetophenone, Acetophenone, 4'methoxy, 1(4Methoxyphenyl)ethanone, Anisyl, p, methyl ketone, bmse010024, Methyl pmethoxyphenyl ketone, pMethoxyphenyl methyl ketone, methyl 4methoxyphenyl ketone, 4Methoxyphenyl methyl ketone, SCHEMBL41285, Ethanone, 1(4methoxyphenyl), 1-(4-methoxy-phenyl)ethanone, 1-(4-methoxyphenyl) ethanone, 4'-Methoxyacetophenone, 99%, 1-(4-Methoxy-phenyl)-ethanone, 1-(4-Methoxyphenyl)ethanone #, SCHEMBL12015229, FEMA 2005, 1-[4-(methyloxy)phenyl]ethanone, NSC5601, Acetanisole, >=98%, FCC, FG, HY-Y0024, STR00157, Tox21_300687, BDBM50376209, NSC209523, STK498196, AKOS000119536, FM33959, PS-3395, Ethanone, 1-(4-methoxyphenyl)-(9CI), NCGC00188270-01, NCGC00188270-02, NCGC00254595-01, AC-10916, CAS-100-06-1, 4'-Methoxyacetophenone, analytical standard, DB-003499, CS-0008322, M0105, NS00006071, EN300-16104, D71251, 4'-Methoxyacetophenone, purum, >=99.0% (GC), AB-131/40174083, Q229995, doi:10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N.2, Z53832960, F0001-0007, Flavor and Extract Manufacturers' Association No. 2005, 202-815-9, 4-Acetylanisole 4'-Methoxyacetophenone 1-(4-Methoxyphenyl)ethanone Acetanisole Novatone 4-Acetylanisole Linarodin Vananote Acetophenone, 4'-methoxy- Ethanone, 1-(4-methoxyphenyl)- p-Methoxyacetophenone, 922-271-2, O9F |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6))C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 4'-Methoxyacetophenone is trace constituent of oil of Piper longum (long pepper). It is found in cranberry (Vaccinium oxycoccus) and other fruits, tomato, anise (Pimpinella anisum), grilled and roasted beef and sherry. Propyl 3-methylbutanoate can be used as a flavouring ingredient and adjuvant, useful in vanilla, nut, tobacco and butter flavours. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23457, O42713 |
| Iupac Name | 1-(4-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.904 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.597 |
| Synonyms | 1-(4-Methoxyphenyl)-ethanone, 1-(4-Methoxyphenyl)ethanone, 4-Acetylanisole, 4-Methoxy-acetophenone, 4-Methoxyacetophenone, 4-Methoxyphenyl methyl ketone, 4'-Methoxy-acetophenone, 4'-Methoxyacetophenone, Acetanisole, Acetophenone, 4'-methoxy-, Acetophenone, p-methoxy-, Ethanone, 1-(4-methoxyphenyl)-, FEMA 2005, Linarodin, P-acetylanisole, P-Methoxy-acetophenone, P-methoxyacetophenone, P-metoxyacetophenone, Para-methoxyacetophenone, P-Acetylanisole, P-Methoxyacetophenone, P-Metoxyacetophenone, 4’-methoxy-acetophenone, 4’-methoxyacetophenone, acetophenone (4-methoxy), p-methoxy acetophenone, p-methoxyacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | 4-Acetylanisole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| 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 | -2.1389337636363637 |
| Inchi | InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
| Smiles | CC(=O)C1=CC=C(C=C1)OC |
| 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 Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833 - 3. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1585 - 4. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1292 - 6. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135 - 7. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788171360536 - 8. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 10. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20401796