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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:19:59 UTC
Update Date2023-02-21 17:26:50 UTC
HMDB IDHMDB0038985
Secondary Accession Numbers
  • HMDB38985
Metabolite Identification
Common Name3-Ethyl-5-methylphenol
Description3-Ethyl-5-methylphenol belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 3-Ethyl-5-methylphenol has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 3-ethyl-5-methylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethyl-5-methylphenol.
Structure
Data?1677000410
Synonyms
ValueSource
1-Hydroxy-3-methyl-5-ethylbenzeneHMDB
3-Ethyl-5-methyl-phenolHMDB
3-Methyl-5-ethylphenolHMDB
5-Ethyl-m-cresolHMDB
5-Ethyl-m-cresol, 8ciHMDB
m-Cresol, 5-ethyl- (8ci)HMDB
Phenol, 3-ethyl-5-methyl- (9ci)HMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name3-ethyl-5-methylphenol
Traditional Name3-ethyl-5-methylphenol
CAS Registry Number698-71-5
SMILES
CCC1=CC(O)=CC(C)=C1
InChI Identifier
InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
InChI KeyXTCHLXABLZQNNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentMeta cresols
Alternative Parents
Substituents
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point54 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.32 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.82 g/LALOGPS
logP2.91ALOGPS
logP3.14ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.98 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]+130.22331661259
DarkChem[M-H]-128.24731661259
DeepCCS[M+H]+130.78330932474
DeepCCS[M-H]-126.95230932474
DeepCCS[M-2H]-164.19830932474
DeepCCS[M+Na]+139.73830932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-130.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Ethyl-5-methylphenolCCC1=CC(O)=CC(C)=C11925.4Standard polar33892256
3-Ethyl-5-methylphenolCCC1=CC(O)=CC(C)=C11210.4Standard non polar33892256
3-Ethyl-5-methylphenolCCC1=CC(O)=CC(C)=C11266.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Ethyl-5-methylphenol,1TMS,isomer #1CCC1=CC(C)=CC(O[Si](C)(C)C)=C11282.7Semi standard non polar33892256
3-Ethyl-5-methylphenol,1TBDMS,isomer #1CCC1=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C11508.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Ethyl-5-methylphenol EI-B (Non-derivatized)splash10-00dr-7900000000-80e62eab57b0f556d76d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Ethyl-5-methylphenol EI-B (Non-derivatized)splash10-00dr-7900000000-80e62eab57b0f556d76d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-5-methylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-2900000000-4a41a8b4f8db4c19ad9c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-5-methylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-006x-5900000000-35a11937235306d87ad32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-5-methylphenol 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 - 3-Ethyl-5-methylphenol 10V, Positive-QTOFsplash10-000i-0900000000-87c04c76e1a0ddad37232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 20V, Positive-QTOFsplash10-000i-3900000000-e9df6a7a926a18dca7842016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 40V, Positive-QTOFsplash10-0udl-9200000000-abe61868b33061d2064b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 10V, Negative-QTOFsplash10-000i-0900000000-cfcd2b5864d2130041b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 20V, Negative-QTOFsplash10-000i-0900000000-4b210e2625f05c5628c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 40V, Negative-QTOFsplash10-00kr-9800000000-3f569e16302635182ede2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 20V, Negative-QTOFsplash10-000i-0900000000-9412b4e044a15d2566fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 40V, Negative-QTOFsplash10-0006-9300000000-b51c7053f079fbcd81752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 10V, Positive-QTOFsplash10-000i-1900000000-8796ca63974eb78913022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 20V, Positive-QTOFsplash10-00mo-9500000000-ebf4633de1b16e2523742021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-5-methylphenol 40V, Positive-QTOFsplash10-00ou-9000000000-079babaf2e1226b8b2482021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB018471
KNApSAcK IDNot Available
Chemspider ID12250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12775
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043551
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.. .