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
Similar Structures

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

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

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 Phytohub

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

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