Showing Compound 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal (FDB019075)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:07 UTC

Update date

2019-11-26 03:17:03 UTC

Primary ID

FDB019075

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(4-Hydroxy-2-methoxyphenyl)-2-propenal

Description

3-(4-Hydroxy-2-methoxyphenyl)-2-propenal 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. 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal has been detected, but not quantified in, fats and oils and herbs and spices. This could make 3-(4-hydroxy-2-methoxyphenyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal.

CAS Number

127321-19-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(2E)-3-(4-Hydroxy-2-methoxyphenyl)-2-propenal	HMDB
3-(4-Hydroxy-2-methoxyphenyl)-2-propenal	db_source
4-Hydroxy-2-methoxycinnamaldehyde	HMDB
Ethyl 3-(4-methyl-2-oxo-1(2H)-quinolinyl)acrylate	HMDB

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.52	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.58 m³·mol⁻¹	ChemAxon
Polarizability	18.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H10O3

IUPAC name

(2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal

InChI Identifier

InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+

InChI Key

MRCGVXARHKOYKU-NSCUHMNNSA-N

Isomeric SMILES

COC1=C(\C=C\C=O)C=CC(O)=C1

Average Molecular Weight

178.1846

Monoisotopic Molecular Weight

178.062994186

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

Cinnamaldehyde
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Ether
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
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 67.41%; H 5.66%; O 26.94%	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	3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002b-0900000000-406ccc93ff248c6fd22d	Spectrum
Predicted GC-MS	3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-4390000000-f9767465b7b96af1b791	Spectrum
Predicted GC-MS	3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, 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	splash10-004i-0900000000-daf7806fc3bb9d0672e2	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-2900000000-eea103518c15d73cff51	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-8900000000-af5a0b6106c61ec5ede7	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-4f9e997e639aac6778ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-0f5df277cad9ca46343c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-9700000000-6ccba7201b39419fa52d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-2e7e9542a59b5a98d406	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-744666d0898859945c6c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6900000000-70163627963e310af849	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-de62e841e9f1301230c2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009t-0900000000-1317c770805f81952dd5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o0-1900000000-64fd1970df4a9f248f41	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4524357

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5374604

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39471

CRC / DFC (Dictionary of Food Compounds) ID

LOO65-X:LOP35-T

EAFUS ID

Not Available

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

Not Available

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

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal (FDB019075)

Structure for FDB019075 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)