Showing Compound 2,6-Dimethoxy-4-propylphenol (FDB015084)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2019-11-26 03:11:10 UTC

Primary ID

FDB015084

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,6-Dimethoxy-4-propylphenol

Description

2,6-Dimethoxy-4-propylphenol 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-Dimethoxy-4-propylphenol is a phenolic tasting compound. 2,6-Dimethoxy-4-propylphenol has been detected, but not quantified in, fishes. This could make 2,6-dimethoxy-4-propylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethoxy-4-propylphenol.

CAS Number

6766-82-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,6-Dimethoxy-4-propyl-phenol	HMDB
2,6-Dimethoxy-4-propylphenol	db_source
4-Propyl-2,6-dimethoxyphenol	HMDB
4-Propylsyringol	HMDB
FEMA 3729	HMDB
Phenol, 2,6-dimethoxy-4-propyl	HMDB
Phenol, 2,6-dimethoxy-4-propyl-	biospider

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.7	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	4	ChemAxon
Refractivity	55.21 m³·mol⁻¹	ChemAxon
Polarizability	21.61 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	No	ChemAxon

Chemical Formula

C11H16O3

IUPAC name

2,6-dimethoxy-4-propylphenol

InChI Identifier

InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3

InChI Key

YHEWWEXPVKCVFY-UHFFFAOYSA-N

Isomeric SMILES

CCCC1=CC(OC)=C(O)C(OC)=C1

Average Molecular Weight

196.2429

Monoisotopic Molecular Weight

196.109944378

Classification

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
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
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:

Animal

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.38 115°	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 67.32%; H 8.22%; O 24.46%	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
Predicted GC-MS	2,6-Dimethoxy-4-propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-2900000000-518b42227e6c9adc64ee	Spectrum
Predicted GC-MS	2,6-Dimethoxy-4-propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0umr-7290000000-1ef96edc463c5f7218b2	Spectrum
Predicted GC-MS	2,6-Dimethoxy-4-propylphenol, 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	splash10-0002-0900000000-54a0d975bc842ddfd32b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2900000000-9dfac7da0866d22c7450	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9400000000-c479d0c86ab72478baaf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-c842ef87a6a0b09f08a5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ffba1c7003dec8e9992c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-3900000000-cab5fff06c12905f2fad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-be98c24425dfaa2cd53f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-4d59a72cce0b9a6f6c7c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-029j-4900000000-6a8a37bddfae0991ae70	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-38b885e776a822ed8d01	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-f442052b5f83fef0b0d2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pl-9100000000-fb3ac24c47aab9d0cb60	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

457716

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

524975

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36226

CRC / DFC (Dictionary of Food Compounds) ID

JXY24-X:JYC09-X

EAFUS ID

3197

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

rw1037721

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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Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,6-Dimethoxy-4-propylphenol (FDB015084)

Structure for FDB015084 (2,6-Dimethoxy-4-propylphenol)