Showing Compound 2,6-Dimethoxy-4-(1-propenyl)phenol (FDB016289)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:21 UTC

Update date

2015-07-20 23:28:13 UTC

Primary ID

FDB016289

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,6-Dimethoxy-4-(1-propenyl)phenol

Description

2,6-Dimethoxy-4-(1-propenyl)phenol 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-(1-propenyl)phenol is a sweet and spicy tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethoxy-4-(1-propenyl)phenol.

CAS Number

6635-22-9

Structure

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

Synonyms

Show entries

Search:

Synonym	Source
2,6-Dimethoxy-4-(1-propenyl)phenol	db_source
2,6-Dimethoxy-4-[(1E)-1-propenyl]phenol	HMDB
2,6-dimethoxy-4-[(1E)-1-propenyl]phenol	biospider
2,6-Dimethoxy-4-propenyl phenol	HMDB
4-(1-Propenyl)-2,6-dimethoxy(e)-phenol	HMDB
4-(1-Propenyl)-2,6-dimethoxyphenol	HMDB
FEMA 3728	db_source
Phenol, 4-(1-propenyl)-2,6-dimethoxy	HMDB
Phenol, 4-(1-propenyl)-2,6-dimethoxy, (E)-	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.48	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.44	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	3	ChemAxon
Refractivity	56.33 m³·mol⁻¹	ChemAxon
Polarizability	21.16 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

C11H14O3

IUPAC name

2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

InChI Identifier

InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

InChI Key

YFHOHYAUMDHSBX-SNAWJCMRSA-N

Isomeric SMILES

COC1=CC(\C=C\C)=CC(OC)=C1O

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

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
Phenoxy compound
Methoxybenzene
Styrene
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

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp0.13 135°	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 68.02%; H 7.26%; O 24.71%	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-(1-propenyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00mo-1900000000-328d90cd1a018837a181	Spectrum
Predicted GC-MS	2,6-Dimethoxy-4-(1-propenyl)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uk9-6390000000-72164fff6e1287ac30ae	Spectrum
Predicted GC-MS	2,6-Dimethoxy-4-(1-propenyl)phenol, 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	splash10-0002-0900000000-8d9aefeccffbac7515f4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-9f6f76340ed8b8002074	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9700000000-8f550cbc8d8718dd09a6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-a9927c3ea14485017d35	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-ef4ffaa5079ada729df1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-2900000000-53a6558e9d0b33ef43b0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-b336d2e98c182ff7e0b0	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-1900000000-f55a77d39fcda7b4369f	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9300000000-9ee13d4de2fb30c8873a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-f9ad91b148bf02676e4f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-10e6c49fcf8ad6c14076	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-9100000000-7a6157cc7ec410410cc2	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509721

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352905

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37271

CRC / DFC (Dictionary of Food Compounds) ID

HBZ76-Z:KQD24-K

EAFUS ID

3175

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

rw1037711

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

Show entries

Search:

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

Show entries

Search:

Flavor	Citations
spicy	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.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference