Showing Compound Card for 2-Propylphenol (CDB006086)

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Record Information
Version1.0
Created at2020-04-27 17:27:58 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006086
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Propylphenol
Description2-Propylphenol, also known as 2-N-propylphenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Propylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propylphenol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). 2-Propylphenol also belongs to the group of compounds known as alkylphenol. Alkylphenols are a family of organic compounds obtained by the alkylation of phenols. The term is usually reserved for commercially important propylphenol, butylphenol, amylphenol, heptylphenol, octylphenol, nonylphenol, dodecylphenol and related "long chain alkylphenols" (LCAPs). Methylphenols and ethylphenols are also alkylphenols, but they are more commonly referred to by their specific names, cresols and xylenols.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(2-Hydroxyphenyl)propaneChEBI
1-Hydroxy-2-N-propylbenzeneChEBI
1-Hydroxy-2-propylbenzeneChEBI
2-N-PropylphenolChEBI
O-PropylphenolChEBI
2-Propyl-phenolHMDB
FEMA 3522HMDB
O-N-PropylphenolHMDB
O-Propyl-phenolHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.19
Monoisotopic Molecular Weight136.0888
IUPAC Name2-propylphenol
Traditional NameO-propylphenol
CAS Registry Number644-35-9
SMILES
CCCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChI KeyLCHYEKKJCUJAKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point7 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP2.93Not Available
Predicted Properties
PropertyValueSource
logP2.95ALOGPS
logP3.07ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-3900000000-d492c708dcf1c75201aaSpectrum
Predicted GC-MS2-Propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bc-6900000000-70464e5f04bc8e274f55Spectrum
Predicted GC-MS2-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-0900000000-5ebf826e1761e6f009712020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-0900000000-76f09531ee9dd2bd529c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-052r-0900000000-3462b197b5b14dd616542020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-0a4i-0900000000-a5486956236d94a3e9a82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-0a4i-0900000000-d4d796935842816c8f8c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-000i-0900000000-14d2ae047a957f0c24d52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-6efdf7e7e3bf1c9a50ca2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-2900000000-e0b6f56fa21685b45cfa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000j-4900000000-7c59eaa80778bf9663e42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000j-6900000000-2c0cf3d07b88c2ee17152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000b-8900000000-f37b6c64599cff7170b72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000b-9700000000-7d050069a599d20ac8512020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000b-9600000000-f4a69d9e392079847b242020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-9500000000-527b31b666d269bf82e22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0002-9000000000-0e7708c8c6d6d454c8322020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-004i-9000000000-44a426cf55149ddb90312020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8a5018eece42e139adcb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-8900000000-6d2e2ba82078a4f11e332016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-310599f30049c47725fb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c6f3889b08a126a3a3cf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a04101f96fca68ed72792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-af020dec8cc2d013c6c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d153ee27562ca42735c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e361c2d05201ea17220a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9800000000-e43ae1a6635c8a8849902021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032624
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010568
KNApSAcK IDNot Available
Chemspider ID12050
KEGG Compound IDNot Available
BioCyc IDCPD-14147
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12570
PDB IDNot Available
ChEBI ID147331
References
General ReferencesNot Available