4-Ethylguaiacol
PubChem CID: 62465
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| Compound Synonyms | 4-Ethyl-2-methoxyphenol, 2785-89-9, 4-Ethylguaiacol, p-Ethylguaiacol, 2-Methoxy-4-ethylphenol, PHENOL, 4-ETHYL-2-METHOXY-, Guaiacyl ethane, Homocresol, 4-ethyl guaiacol, Guaiacol, 4-ethyl-, 4-Hydroxy-3-methoxy ethylbenzene, 4-Hydroxy-3-methoxyethylbenzene, 4-ethyl-2-methoxy-phenol, FEMA No. 2436, 4-Hydroxy-3-methoxyphenylethane, 1-Hydroxy-2-methoxy-4-ethylbenzene, C9NFD83BJ5, NSC 82313, Guaiacol, 4-ethyl, DTXSID0047038, p-Ethyl-2-methoxyphenol, EINECS 220-500-4, MFCD00038714, NSC-82313, 4-Ethyl-2-metoxy phenol, Phenol, 2-methoxy-4-ethyl, 4-ETHYLGUAIACOL [FHFI], CHEMBL3186900, DTXCID8027038, 4-ETHYL GUAIACOL [FCC], 4-Ethyl-2-methoxyphenol (4-ethylguaiacol), UNII-C9NFD83BJ5, 4-Ethyl guiacol, 4-ethyl-guaiacol, UNII-BX3THX8LT4, 4-Ethylguaiacol, Natural, BX3THX8LT4, 4-Ethyl-2-methoxy phenol, SCHEMBL109504, 4-Ethylguaiacol, natural, FG, FEMA 2436, CHEBI:179252, BCP19091, NSC82313, 4-Ethylguaiacol, analytical standard, Tox21_302308, BDBM50548721, AKOS015851764, 4-Ethylguaiacol, >=98%, FCC, FG, CCG-356437, CS-W018090, DS-4664, FE00983, Ethylguiacol (4-ethyl-2-methoxyphenol), NCGC00256287-01, AC-15463, SY001597, CAS-2785-89-9, DB-003479, 4-Ethylguaiacol 1000 microg/mL in Methanol, E0353, NS00012404, D90493, EN300-120486, Q229953, Z57234301, 220-500-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccccc6)OC)))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Description | Constituent of numerous plant subspecies and cooked foods. Flavouring agent. 4-Ethyl-2-methoxyphenol is found in many foods, some of which are red bell pepper, green bell pepper, beer, and arabica coffee. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, O75762 |
| Iupac Name | 4-ethyl-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT346 |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHWNEIVBYREQRF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.083 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 2.525 |
| Synonyms | 1-Hydroxy-2-methoxy-4-ethylbenzene, 2-Methoxy-4-ethylphenol, 4-ethyl guiacol, 4-Ethyl-2-methoxy-phenol, 4-Ethyl-2-methoxyphenol, 4-Ethyl-2-methoxyphenol (4-ethylguaiacol), 4-Ethyl-2-metoxy phenol, 4-Ethyl-guaiacol, 4-Ethylguaiacol, 4-Hydroxy-3-methoxy ethylbenzene, 4-Hydroxy-3-methoxyethylbenzene, 4-Hydroxy-3-methoxyphenylethane, ethylguiacol (4-ethyl-2-methoxyphenol), FEMA 2436, guaiacol, 4-ethyl, Guaiacol, 4-ethyl-, Guaiacyl ethane, Homocresol, p-Ethyl-2-methoxyphenol, P-ethylguaiacol, Phenol, 2-methoxy-4-ethyl, Phenol, 4-ethyl-2-methoxy-, P-Ethylguaiacol, 4-Ethyl guiacol, Ethylguiacol (4-ethyl-2-methoxyphenol), Guaiacol, 4-ethyl, P-Ethyl-2-methoxyphenol, 2-methoxy-4-ethylphenol, 4-ethyiguaiacol*, 4-ethyl-2-methoxyphenol, 4-ethyl-guaiacol, 4-ethylguaiacol, p-ethylguaiacol |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 4-Ethylguaiacol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| 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 | -2.3152329636363636 |
| Inchi | InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 |
| Smiles | CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059 - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 10. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1676 - 15. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165 - 16. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 17. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 19. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700131 - 21. Outgoing r'ship
FOUND_INto/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669 - 22. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 23. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 25. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 26. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3313 - 27. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all