Benzylacetone
PubChem CID: 17355
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| Compound Synonyms | BENZYLACETONE, 4-Phenylbutan-2-one, 2550-26-7, 4-Phenyl-2-butanone, 2-Butanone, 4-phenyl-, 4-Penylbutan-2-one, 1-Phenyl-3-butanone, Methyl phenethyl ketone, Phenethyl methyl ketone, Benzyl acetone, Methyl 2-phenylethyl ketone, 4-Phenyl-butan-2-one, Methyl phenylethyl ketone, NSC 813, UNII-UZM5QH16YW, UZM5QH16YW, EINECS 219-847-4, MFCD00008790, NSC 44829, BRN 1907123, DTXSID6033241, AI3-15123, NSC-813, 4-PHENYL BUTANONE, NSC-44829, 2-Phenylethyl methyl ketone, DTXCID4013241, EC 219-847-4, 4-07-00-00713 (Beilstein Handbook Reference), 1082501-60-7, beta-Phenylethyl methyl ketone, CAS-2550-26-7, 4-phenylbutanone, 1Phenyl3butanone, 4Phenylbutan2one, 2Butanone, 4phenyl, 1-phenylbutan-3-one, Methyl 2-phenethyl ketone, Methyl 2phenylethyl ketone, SCHEMBL1346, betaPhenylethyl methyl ketone, MLS001055395, 4-Phenyl-2-butanone, 98%, NSC813, QSPL 147, CHEMBL1490851, .beta.-Phenylethyl methyl ketone, CHEBI:195507, HMS2270M10, NSC44829, Tox21_201240, Tox21_303341, BBL011439, s9376, STL146547, AKOS000119009, CCG-266189, CS-W016332, FP32146, HY-W015616, SB40570, NCGC00090923-01, NCGC00090923-02, NCGC00257254-01, NCGC00258792-01, 4-Phenyl-2-butanone, analytical standard, AS-54099, DA-51037, SMR000112390, SY013502, B0405, NS00007656, EN300-19146, A25848, P17497, Q410405, F0001-0855, 1-Phenyl-3-butanone, 2-Butanone, 4-phenyl-, 4-Phenyl-2-butanoine, 801-687-7 |
|---|---|
| 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)CCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25779, P00352, Q9NUW8, Q03181 |
| Iupac Name | 4-phenylbutan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT94 |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKGGYBADQZYZPD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -1.949 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.883 |
| Synonyms | 4-phenyl-2--butanone, 4-phenyl-2-butanone, benzylacetone, benzylacetonef |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Benzylacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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 | -2.1237073636363637 |
| Inchi | InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| Smiles | CC(=O)CCC1=CC=CC=C1 |
| 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 Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698252 - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 5. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all