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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:02 UTC

Update Date

2023-02-21 17:26:50 UTC

HMDB ID

HMDB0038986

Secondary Accession Numbers

HMDB38986

Metabolite Identification

Common Name

3-Ethyl-4-methylphenol

Description

3-Ethyl-4-methylphenol belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4. 3-Ethyl-4-methylphenol has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 3-ethyl-4-methylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethyl-4-methylphenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Ethyl-P-cresol	HMDB
3-Ethyl-P-cresol, 8ci	HMDB

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

3-ethyl-4-methylphenol

Traditional Name

3-ethyl-4-methylphenol

CAS Registry Number

6161-67-7

SMILES

CCC1=CC(O)=CC=C1C

InChI Identifier

InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3

InChI Key

BTRPJOHXPQOVLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

P-cresol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038986)
Cell membrane (HMDB: HMDB0038986)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038986)

Source

Exogenous

Food

Food (HMDB: HMDB0038986)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038986)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038986)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	35 - 36 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	745.7 @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.73 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.14	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.45	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.574	31661259
DarkChem	[M-H]-	127.212	31661259
DeepCCS	[M+H]+	131.014	30932474
DeepCCS	[M-H]-	127.757	30932474
DeepCCS	[M-2H]-	164.933	30932474
DeepCCS	[M+Na]+	140.064	30932474
AllCCS	[M+H]+	126.1	32859911
AllCCS	[M+H-H2O]+	121.3	32859911
AllCCS	[M+NH4]+	130.5	32859911
AllCCS	[M+Na]+	131.8	32859911
AllCCS	[M-H]-	127.2	32859911
AllCCS	[M+Na-2H]-	128.9	32859911
AllCCS	[M+HCOO]-	130.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Ethyl-4-methylphenol	CCC1=CC(O)=CC=C1C	2140.9	Standard polar	33892256
3-Ethyl-4-methylphenol	CCC1=CC(O)=CC=C1C	1234.3	Standard non polar	33892256
3-Ethyl-4-methylphenol	CCC1=CC(O)=CC=C1C	1280.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Ethyl-4-methylphenol,1TMS,isomer #1	CCC1=CC(O[Si](C)(C)C)=CC=C1C	1313.4	Semi standard non polar	33892256
3-Ethyl-4-methylphenol,1TBDMS,isomer #1	CCC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C	1542.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ethyl-4-methylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-2900000000-45c8a788dbcdd11ab175	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ethyl-4-methylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-006x-5900000000-7cf84523a49ec961d3f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ethyl-4-methylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ethyl-4-methylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 10V, Positive-QTOF	splash10-000i-0900000000-0b4cc4083077de6b0971	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 20V, Positive-QTOF	splash10-000i-3900000000-edfe51847e34e81ae097	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 40V, Positive-QTOF	splash10-0uxu-9200000000-67b07435a827759f0ca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 10V, Negative-QTOF	splash10-000i-0900000000-cf151f21b199d8b3edb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 20V, Negative-QTOF	splash10-000i-0900000000-ce84fcd23aa96ac438fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 40V, Negative-QTOF	splash10-0673-5900000000-cb76b391df43d5ec4562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 10V, Positive-QTOF	splash10-000i-2900000000-1c0c7731cb5fe349cc02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 20V, Positive-QTOF	splash10-0006-9200000000-6c2af9128f05ef1079a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 40V, Positive-QTOF	splash10-004l-9000000000-d8d6737bf4a08f312f85	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 10V, Negative-QTOF	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 20V, Negative-QTOF	splash10-000i-0900000000-bb760ef85e125b0861a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-4-methylphenol 40V, Negative-QTOF	splash10-00kf-9400000000-5f176d9dc9d93ac88490	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018472

KNApSAcK ID

Not Available

Chemspider ID

72509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80267

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873261

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Ethyl-4-methylphenol (HMDB0038986)

MOL for HMDB0038986 (3-Ethyl-4-methylphenol)

3D MOL for HMDB0038986 (3-Ethyl-4-methylphenol)

3D SDF for HMDB0038986 (3-Ethyl-4-methylphenol)

3D-SDF for HMDB0038986 (3-Ethyl-4-methylphenol)

PDB for HMDB0038986 (3-Ethyl-4-methylphenol)

3D PDB for HMDB0038986 (3-Ethyl-4-methylphenol)

SMILES for HMDB0038986 (3-Ethyl-4-methylphenol)

INCHI for HMDB0038986 (3-Ethyl-4-methylphenol)

Structure for HMDB0038986 (3-Ethyl-4-methylphenol)

3D Structure for HMDB0038986 (3-Ethyl-4-methylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra