Phenethyl alcohol
precursor
Showing entry for Phenethyl alcohol
Identification
- PhytoHub ID
- PHUB000628
- Name
- Phenethyl alcohol
- Systematic Name
- Not Available
- Synonyms
- Benzyl alcohol
- beta-Hydroxyethylbenzene
- CAS Number
- Not Available
- Average Mass
- 122.167
- Monoisotopic Mass
- 122.073164942
- Chemical Formula
- C8H10O
- IUPAC Name
- 2-phenylethan-1-ol
- InChI Key
- WRMNZCZEMHIOCP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
- SMILES
OCCC1=CC=CC=C1
- Structure
Structure for Phenethyl alcohol
Calculated Properties
- Solubility (ALOGPS)
- 1.13e+01 g/l
- LogS (ALOGPS)
- -1.03
- LogP (ALOGPS)
- 1.51
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 20.23
- Refractivity
- 37.6289
- Polarizability
- 13.86770408624056
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.4130330705294574
- pKa (strongest acidic)
- 15.88195457126324
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 49000
- PubChem
- 6054
- Chemistry Dashboard
- DTXSID9026342
- KNApSAcK
- C00002663
- MetaboLights
- MTBLC49000
- PeakForestCompound
- 000489
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Benzene and substituted derivatives
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- ["a small molecule", "benzenes", "primary alcohol"]
- Substituent Names
- ["Alcohol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000994 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP001564 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006570 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available