4-Ethylphenol
Showing entry for 4-Ethylphenol
Identification
- PhytoHub ID
- PHUB000540
- Name
- 4-Ethylphenol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 122.167
- Monoisotopic Mass
- 122.073164942
- Chemical Formula
- C8H10O
- IUPAC Name
- 4-ethylphenol
- InChI Key
- HXDOZKJGKXYMEW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
- SMILES
CCC1=CC=C(O)C=C1
- Structure
Structure for 4-Ethylphenol
Calculated Properties
- Solubility (ALOGPS)
- 6.15e+00 g/l
- LogS (ALOGPS)
- -1.30
- LogP (ALOGPS)
- 2.54
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 37.6811
- Polarizability
- 13.859074566809536
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.43952216186662
- pKa (strongest acidic)
- 10.319334469148892
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 49584
- PubChem
- 31242
- Chemistry Dashboard
- DTXSID4021977
- KNApSAcK
- C00029528
- MetaboLights
- MTBLC49584
- Phenol-Explorer
- 707
- FooDB (Compounds)
- FDB000358
- PeakForestCompound
- 000419
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Genistein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent Name
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parent Names
- ["Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["an aromatic compound", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found