Livestock Metabolome Database: Showing metabocard for 2,6-bis(1,1-dimethyl) Phenol (LMDB01071)

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

Record Information

Version

1.0

Creation Date

2016-08-06 05:42:58 UTC

Update Date

2016-08-06 20:10:27 UTC

Lmdb

LMDB01071

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,6-bis(1,1-dimethyl) Phenol

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.

Structure

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

Synonyms

Value	Source
2,6-Xylenol	MeSH
26-Dimethyl phenol	ChEMBL, HMDB
26-Dimethyl-phenol	ChEMBL, HMDB
26-Dimethylphenol	ChEMBL, HMDB
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, 8ci	HMDB
2-Hydroxy-1,3-dimethylbenzene	HMDB
2-Hydroxy-m-xylene	HMDB
FEMA 3249	HMDB
m-2-Xylenol	HMDB

Chemical Formula

C₈H₁₀O

Average Molecular Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

IUPAC Name

2,6-dimethylphenol

Traditional Name

2,6-dimethylphenol

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(C)=C1O

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

Chemical Taxonomy

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

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-8900000000-6952903111c603d9229d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9800000000-18a8beede2ffebb7acf4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-7900000000-25623d364ea2e2daec20	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-8900000000-8a1b0af5939a912cc32f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-8900000000-6952903111c603d9229d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9800000000-18a8beede2ffebb7acf4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-7900000000-25623d364ea2e2daec20	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-8900000000-8a1b0af5939a912cc32f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-9b5f6494ca218c03206e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fu-8900000000-8f9c7b7a59d4fb237f02	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-656a3c18896c3e420d9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-6789ab1fffe1496b1752	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9100000000-b183d531d75f7ddf1106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-67a3ee9ce567d04f8006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-c0586196c5ab3ff267e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9700000000-9ce80634a7f8a53d9884	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-13e3a8efc7bb649866e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9200000000-ae0483aa3e2cedd8acac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-9100000000-5a5a1da18bb71a4b3b17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4900000000-c72d08db24c5083cb768	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9300000000-b29e0573447f367550d1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05i0-9700000000-f5b0e950983b55b33fa2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Colostrum
Meat

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032150

FooDB ID

FDB008878

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052613

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

2MY

Wikipedia Link

Not Available

Chemspider ID

13839174

ChEBI ID

Not Available

PubChem Compound ID

11335

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,6-bis(1,1-dimethyl) Phenol (LMDB01071)

Structure for LMDB01071 (2,6-bis(1,1-dimethyl) Phenol)