Showing Compound 4-Ethyl-2-methylphenol (FDB018470)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:44 UTC

Update date

2019-11-26 03:16:12 UTC

Primary ID

FDB018470

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Ethyl-2-methylphenol

Description

4-Ethyl-2-methylphenol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 4-Ethyl-2-methylphenol has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4-ethyl-2-methylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-2-methylphenol.

CAS Number

2219-73-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
2-Methyl-4-ethylphenol	HMDB
4-Ethyl-2-methyl-phenol	HMDB
4-Ethyl-O-cresol	HMDB
4-Ethyl-o-cresol	biospider
4-Ethyl-O-cresol, 8ci	HMDB
4-Ethyl-o-cresol, 8CI	db_source
o-Cresol, 4-ethyl-	biospider
Phenol, 4-ethyl-2-methyl-	biospider

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.14	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.68	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	15.91 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

Chemical Formula

C9H12O

IUPAC name

4-ethyl-2-methylphenol

InChI Identifier

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

InChI Key

QDQMEHXIUFCIGR-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=C(O)C(C)=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

Classification

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Coffea

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp12 110°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Ethyl-2-methylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-2900000000-24b0d5f4681821d3e156	Spectrum
GC-MS	4-Ethyl-2-methylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-2900000000-24b0d5f4681821d3e156	Spectrum
Predicted GC-MS	4-Ethyl-2-methylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-059i-2900000000-4573f4e3365a1901802f	Spectrum
Predicted GC-MS	4-Ethyl-2-methylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-6900000000-306058ff2fbd2fae0932	Spectrum
Predicted GC-MS	4-Ethyl-2-methylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-b85dd702ac90fb9ff257	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-7d4166d587a3f3051852	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-9200000000-81ebb2aa5d538a68a898	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-bef6b7b29fcca75a2d61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ba57fd6314e5cf13074f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0670-6900000000-3d7a958c6eb6a7fc616e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-67938e2abf4f421366c2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9700000000-5e312e4451e16075c03f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-d9ecf8c64d69f1282b98	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0573-9800000000-76e7f7e4f975b90f56cb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-9000000000-d276f9def5c2f57948a9	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

32079

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

34857

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38984

CRC / DFC (Dictionary of Food Compounds) ID

LKZ67-A:LKZ67-A

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4-Ethyl-2-methylphenol (FDB018470)

Structure for FDB018470 (4-Ethyl-2-methylphenol)