Human Metabolome Database: Showing metabocard for 2,6-Dimethoxyphenol (HMDB0034158)

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Record Information

Version

4.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:57:12 UTC

Update Date

2020-11-09 23:29:44 UTC

HMDB ID

HMDB0034158

Secondary Accession Numbers

HMDB34158

Metabolite Identification

Common Name

2,6-Dimethoxyphenol

Description

2,6-Dimethoxyphenol, also known as syringol or 2,6-dwumetoksyfenol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethoxyphenol is a bacon, balsamic, and medicine tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Di-O-methylpyrogallol	ChEBI
1,3-Dimethoxy-2-hydroxybenzene	ChEBI
1,3-Dimethyl pyrogallate	ChEBI
2-Hydroxy-1,3-dimethoxybenzene	ChEBI
Pyrogallol 1,3-dimethyl ether	ChEBI
Syringol	ChEBI
1,3-Dimethyl pyrogallic acid	Generator
2,6-Dimethoxy-phenol	HMDB
2,6-Dimethoxyphenol (syringol)	HMDB
2,6-Dimethoxyphenyl	HMDB
2,6-Dwumetoksyfenol	HMDB
Aldrich	HMDB
Dimethoxyphenol	HMDB
FEMA 3137	HMDB
Pyrogallol dimethylether	HMDB

Chemical Formula

C₈H₁₀O₃

Average Molecular Weight

154.1632

Monoisotopic Molecular Weight

154.062994186

IUPAC Name

2,6-dimethoxyphenol

Traditional Name

2,6-dimethoxyphenol

CAS Registry Number

91-10-1

SMILES

COC1=CC=CC(OC)=C1O

InChI Identifier

InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3

InChI Key

KLIDCXVFHGNTTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:955 )
dimethoxybenzene (CHEBI:955 )
a small molecule (CPD-12797 )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	55 - 56 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17.2 mg/mL at 13 °C	Not Available
LogP	1.15	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	17.3 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.35	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.97 m³·mol⁻¹	ChemAxon
Polarizability	15.58 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

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udr-8900000000-59569128bf570c85d520	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udr-8900000000-59569128bf570c85d520	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-3900000000-4b0c91d5f16ad25f5a7d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0h9r-9550000000-5310c55f74b926403d46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-cc571b20d0faa375e30f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-3cd67086407b10e28df5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-9400000000-9c87ae44ad7b1ce42daa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-9728418352c4e6881685	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-b0e4064ec22619215a70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0apr-9500000000-fb84b193c86c084b5110	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details