Showing Compound 2,6-Dimethylphenol (FDB008878)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:18 UTC

Update date

2019-11-26 03:03:22 UTC

Primary ID

FDB008878

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,6-Dimethylphenol

Description

2,6-Dimethylphenol, also known as 2,6-xylenol, 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. 2,6-Dimethylphenol is a sweet, coffee, and medicinal tasting compound. 2,6-Dimethylphenol has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,6-dimethylphenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,6-Dimethylphenol.

CAS Number

576-26-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,3,2-Xylenol	HMDB
1,3-Dimethyl-2-hydroxybenzene	HMDB
1-Hydroxy-2, 6-dimethylbenzene	HMDB
1-Hydroxy-2,6-dimethylbenzene	HMDB
2,6-Dimethyl-phenol	HMDB
2,6-Xylenol	MeSH
2,6-Xylenol, 8ci	HMDB
2,6-Xylenol, 8CI	db_source
2-Hydroxy-1,3-dimethylbenzene	HMDB
2-Hydroxy-m-xylene	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.18 g/L	ALOGPS
logP	2.32	ALOGPS
logP	2.7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.73	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	0	ChemAxon
Refractivity	38.12 m³·mol⁻¹	ChemAxon
Polarizability	13.89 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

C8H10O

IUPAC name

2,6-dimethylphenol

InChI Identifier

InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

InChI Key

NXXYKOUNUYWIHA-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=CC(C)=C1O

Average Molecular Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

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

M-xylene
Xylene
O-cresol
1-hydroxy-4-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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Environmental:

Sludge

Biological:

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 203°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	2.36	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 10.62 (25°)	DFC
Experimental Water Solubility	6.05 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 78.65%; H 8.25%; O 13.10%	DFC
Melting Point	Mp 49°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-05i0-9700000000-f5b0e950983b55b33fa2	2014-09-20	View Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-6952903111c603d9229d	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-9800000000-18a8beede2ffebb7acf4	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05fr-7900000000-25623d364ea2e2daec20	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-8a1b0af5939a912cc32f	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-6952903111c603d9229d	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-9800000000-18a8beede2ffebb7acf4	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05fr-7900000000-25623d364ea2e2daec20	Spectrum
GC-MS	2,6-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-8a1b0af5939a912cc32f	Spectrum
Predicted GC-MS	2,6-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3900000000-9b5f6494ca218c03206e	Spectrum
Predicted GC-MS	2,6-Dimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fu-8900000000-8f9c7b7a59d4fb237f02	Spectrum
Predicted GC-MS	2,6-Dimethylphenol, 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	splash10-00di-0900000000-656a3c18896c3e420d9d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-6789ab1fffe1496b1752	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9100000000-b183d531d75f7ddf1106	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-67a3ee9ce567d04f8006	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-c0586196c5ab3ff267e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9700000000-9ce80634a7f8a53d9884	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-13e3a8efc7bb649866e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9200000000-ae0483aa3e2cedd8acac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-9100000000-5a5a1da18bb71a4b3b17	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4900000000-c72d08db24c5083cb768	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9300000000-b29e0573447f367550d1	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

13839174

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11335

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32150

CRC / DFC (Dictionary of Food Compounds) ID

DZZ72-P:DZZ72-P

EAFUS ID

3882

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

2MY

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035711

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

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Flavor	Citations
coffee	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medicinal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rooty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.