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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:20 UTC
Update Date2023-02-21 17:19:43 UTC
HMDB IDHMDB0030839
Secondary Accession Numbers
  • HMDB30839
Metabolite Identification
Common Name(Z)-4-(1-Propenyl)phenol
Description(Z)-4-(1-Propenyl)phenol, also known as 4'-monomethylamentoflavone, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on (Z)-4-(1-Propenyl)phenol.
Structure
Data?1676999983
Synonyms
ValueSource
4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-biflavoneHMDB
4'-MonomethylamentoflavoneHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name4-[(1Z)-prop-1-en-1-yl]phenol
Traditional Name4-[(1Z)-prop-1-en-1-yl]phenol
CAS Registry Number85960-81-2
SMILES
C\C=C/C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2-
InChI KeyUMFCIIBZHQXRCJ-IHWYPQMZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point79.00 to 80.00 °C. @ 2.30 mm HgThe Good Scents Company Information System
Water Solubility1295 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.123 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP3.03ALOGPS
logP2.79ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.54ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.4 m³·mol⁻¹ChemAxon
Polarizability15.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.4731661259
DarkChem[M-H]-127.62731661259
DeepCCS[M+H]+131.99430932474
DeepCCS[M-H]-128.26430932474
DeepCCS[M-2H]-165.88330932474
DeepCCS[M+Na]+141.42230932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-127.932859911
AllCCS[M+HCOO]-129.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-4-(1-Propenyl)phenolC\C=C/C1=CC=C(O)C=C12248.8Standard polar33892256
(Z)-4-(1-Propenyl)phenolC\C=C/C1=CC=C(O)C=C11291.7Standard non polar33892256
(Z)-4-(1-Propenyl)phenolC\C=C/C1=CC=C(O)C=C11294.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-4-(1-Propenyl)phenol,1TMS,isomer #1C/C=C\C1=CC=C(O[Si](C)(C)C)C=C11422.2Semi standard non polar33892256
(Z)-4-(1-Propenyl)phenol,1TBDMS,isomer #1C/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11654.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-(1-Propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-2900000000-c0fe69547f34dd4418d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-(1-Propenyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-059x-4910000000-47c527b40e6e7bc5eb212017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-(1-Propenyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Positive-QTOFsplash10-000i-0900000000-bc824fa8072737f97f8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Positive-QTOFsplash10-000i-3900000000-b46d0642694520fe184e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Positive-QTOFsplash10-014l-9300000000-5b73529e3d97b8971f1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Negative-QTOFsplash10-001i-0900000000-617b61173e6f36fe521e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Negative-QTOFsplash10-001i-0900000000-ef6a79cf8ce122a289482016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Negative-QTOFsplash10-0kuu-5900000000-21b12dc70757180f586c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Positive-QTOFsplash10-000i-0900000000-ac7fb5c6bc64620ffed22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Positive-QTOFsplash10-0570-9700000000-cdc5fc387240383427bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Positive-QTOFsplash10-004i-9000000000-00b5afa0d766e26182e12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 10V, Negative-QTOFsplash10-001i-0900000000-b646282963ddd573b4f42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 20V, Negative-QTOFsplash10-001i-0900000000-9e43058c1491f31749052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-(1-Propenyl)phenol 40V, Negative-QTOFsplash10-02t9-9300000000-3fb8aa3980995d68c07f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002795
KNApSAcK IDNot Available
Chemspider ID16738740
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5791138
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1581851
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .