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
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 IDSourceDescriptionView
JP000994MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001564MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006570MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-850cab93c17d62d7ae482017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-e67375f5607fb09ff1172017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-0ea4f78bf9f95dd3e3782017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-850cab93c17d62d7ae482018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-e67375f5607fb09ff1172018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-0ea4f78bf9f95dd3e3782018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-12b145fa925fdbec3da02016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0096-9300000000-143aa2e8abc3ff64d2032017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0a4i-4900000000-01a904ef24c032004b012020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0a4i-3900000000-ddf7f3974789f0591a552020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0a4i-2900000000-f5f16d832b17b6c421112020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0a6r-4900000000-798c6ceb60cef825b5072020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-056r-9600000000-ab7ba9e5577110cb66062020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-004i-9400000000-f7bfe71e4407e811baac2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-004i-9200000000-fdd7461658bdfde8e1662020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-004i-9100000000-3ee09fc79fd925fea86a2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-004i-9000000000-8ca4cd35ef32af2c5ee62020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-004i-9000000000-bc43025005b4fc0228ea2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0fb9-9000000000-ebfd370a836a01c2e6442020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0ufr-9000000000-8eb5ed3477e91745eb8a2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0ufr-9000000000-08b0a4ab5c93b536ece32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-0udi-9000000000-0016533929cda6a361672020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0udi-9000000000-a64c19beae57204777f72020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-1568ff280886079d95912015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-e752bbf1c2351ee5aab52015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9600000000-a4927b67121bc2c9a1ed2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-796d56c2e36ce04910a52015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-8900000000-3a23c6e7ffa45e8861322015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f96-9300000000-5414e7814d2a111717342015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-7900000000-180ad2b2d5ea5abc75fc2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-dc57d0e64c13958600db2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-4a2b1f87db1ff5c4e2a02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-7900000000-c5bfd86d969527f320b12021-09-23View Spectrum

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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