3-Methoxyacetophenone
PubChem CID: 11460
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| Compound Synonyms | 3'-Methoxyacetophenone, 586-37-8, 3-Methoxyacetophenone, 3-Acetylanisole, m-Methoxyacetophenone, 1-(3-METHOXYPHENYL)ETHANONE, Ethanone, 1-(3-methoxyphenyl)-, 1-(3-Methoxyphenyl)ethan-1-one, Acetophenone, m-methoxy-, NSC 65593, Acetophenone, 3'-methoxy-, MFCD00008736, 1-(3-methoxy-phenyl)-ethanone, 1K3UR56Z4N, meta-Methoxyacetophenone, EINECS 209-573-3, NSC-65593, AI3-26011, DTXSID10207321, m-Acetylanisole, m-Methoxyacetophenone, m-Acetanisole, RIVASTIGMINE HYDROGEN TARTRATE IMPURITY H [EP IMPURITY], 3-METHOXYACETOPHENONE (D3), 1-Acetyl-3-methoxybenzene, UNII-1K3UR56Z4N, RIVASTIGMINE HYDROGEN TARTRATE IMPURITY H (EP IMPURITY), m-Acetylanisole, 3-acetanisole, 3-Acetoanisole, mMethoxyacetophenone, m-Metoxyacetophenone, 3'Methoxyacetophenone, Acetophenone, mmethoxy, m-Methoxy acetophenone, 3-methoxy acetophenone, 3?-Methoxyacetophenone, 3/'-Methoxyacetophenone, 3\'-Methoxyacetophenone, Acetophenone, 3'methoxy, 3-Methoxy-1-acetylbenzene, NCIOpen2_000067, SCHEMBL52445, Ethanone, 1(3methoxyphenyl), Methyl 3-methoxyphenyl ketone, 1-(3-methoxyphenyl)-ethanone, 3'-Methoxyacetophenone, 97%, 1-(3-Methoxyphenyl)ethanone #, CHEMBL5270199, SCHEMBL12015247, Acetophenone, 3'methoxy (8CI), 1-[3-(methyloxy)phenyl]ethanone, DTXCID10129812, Acetophenone, 3'-methoxy-(8CI), NSC65593, STK802448, Ethanone, 1(3methoxyphenyl) (9CI), AKOS000119490, CS-W020599, FM34460, PS-5287, Ethanone, 1-(3-methoxyphenyl)-(9CI), AC-10020, SY003673, DB-028538, m-Acetylanisole, 1-(3-Methoxyphenyl)ethanone, M0104, NS00020529, EN300-16173, 3 inverted exclamation marka-Methoxyacetophenone, L10020, 3 inverted exclamation mark -Methoxyacetophenone, Q27252520, Z54179675, F0001-1530, m-Acetanisole, m-Acetylanisole, m-Acetylanisole, m-Acetanisole, InChI=1/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H, 209-573-3 |
|---|---|
| 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 | 3'-methoxyacetophenone 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. 3'-methoxyacetophenone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3'-methoxyacetophenone can be found in sesame, which makes 3'-methoxyacetophenone 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 | 142.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAYUSCHCCGXLAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.847 |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Logd | 1.638 |
| Synonyms | 1-(3-Methoxyphenyl)-ethanone, 1-(3-Methoxyphenyl)ethanone, 1-Acetyl-3-methoxybenzene, 3-Acetylanisole, 3-Methoxyacetophenone, m-Acetanisole, m-Methoxyacetophenone, m-Metoxyacetophenone, Methyl 3-methoxyphenyl ketone, 3-methoxyacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | 3-Methoxyacetophenone |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2019337636363634 |
| Inchi | InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3 |
| Smiles | CC(=O)C1=CC(=CC=C1)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Reference:https://doi.org/10.1016/s2222-1808(15)61050-7 - 2. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all