Showing Compound 4,5-Dimethyl-2-ethylphenol (FDB006364)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:06 UTC

Update date

2019-11-26 03:01:06 UTC

Primary ID

FDB006364

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,5-Dimethyl-2-ethylphenol

Description

4,5-dimethyl-2-ethylphenol is a member of the class of 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. 4,5-dimethyl-2-ethylphenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4,5-dimethyl-2-ethylphenol can be found in pot marjoram, which makes 4,5-dimethyl-2-ethylphenol a potential biomarker for the consumption of this food product.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Hydroxy-3, 4-dimethyl-6-ethylbenzene	biospider
1-Hydroxy-3,4-dimethyl-6-ethylbenzene	biospider
2-Ethyl-4,5-dimethylphenol	biospider
3,4-DIMETHYL-6-ETHYLPHENOLE	biospider
3,4-Xylenol, 6-ethyl-	biospider
4, 5-Dimethyl-2-ethylphenol	biospider
6-Ethyl-3,4-dimethylphenol	biospider
Phenol, 2-ethyl-4,5-dimethyl-	biospider

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.65	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.74	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	47.76 m³·mol⁻¹	ChemAxon
Polarizability	17.92 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

C10H14O

IUPAC name

2-ethyl-4,5-dimethylphenol

InChI Identifier

InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3

InChI Key

ZUDAICPAUJSPHK-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC(C)=C(C)C=C1O

Average Molecular Weight

150.2176

Monoisotopic Molecular Weight

150.10446507

Classification

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

O-xylene
Xylene
P-cresol
M-cresol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-525cdf13f45f5b45e70f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-dd3d46b1b8571983a769	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9600000000-1951855a0373668c94d6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-bdc5b2967ec3651f0e85	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-92d8a5d1ab7a27412a9e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ls-2900000000-b1cd1d56e49433e0280c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-fa9cb4426b063d553a26	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-3900000000-d81854d5f8b5b94d6f5f	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9300000000-9acff83e1949375099dc	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-22917433edc8ad9dbc2e	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-e6b7e5793202406c6583	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001m-5900000000-f6c57c7a8712f9385fb5	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

247477

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

4,5-DIMETHYL-2-ETHYLPHENOL

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 4,5-Dimethyl-2-ethylphenol (FDB006364)

Structure for FDB006364 (4,5-Dimethyl-2-ethylphenol)