Showing Compound 3-(4-Methoxyphenyl)-2-methyl-2-propenal (FDB016140)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:15 UTC

Update date

2015-07-20 23:25:58 UTC

Primary ID

FDB016140

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(4-Methoxyphenyl)-2-methyl-2-propenal

Description

3-(4-Methoxyphenyl)-2-methyl-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 3-(4-Methoxyphenyl)-2-methyl-2-propenal is a cinnamon, floral, and spicy tasting compound. Based on a literature review very few articles have been published on 3-(4-Methoxyphenyl)-2-methyl-2-propenal.

CAS Number

65405-67-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl-3-(4-methoxyphenyl)-2-propenal	HMDB
2-Propenal, 3-(4-methoxyphenyl)-2-methyl-	biospider
3-(4-Methoxyphenyl)-2-methylacrylaldehyde	HMDB
alpha -Methyl P-methoxy cinnamic aldehyde	HMDB
FEMA 3182	HMDB
P-Methoxy-a-methylcinnamaldehyde	HMDB
p-Methoxy-a-methylcinnamaldehyde	db_source
P-Methoxy-alpha -methylcinnamaldehyde	HMDB
P-methoxy-α-methylcinnamaldehyde	biospider
α-methyl p-methoxy cinnamic aldehyde	biospider

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.37	ALOGPS
logP	2.22	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.95 m³·mol⁻¹	ChemAxon
Polarizability	19.36 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

C11H12O2

IUPAC name

(2E)-3-(4-methoxyphenyl)-2-methylprop-2-enal

InChI Identifier

InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+

InChI Key

BNBBFUJNMYQYLA-VQHVLOKHSA-N

Isomeric SMILES

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

Average Molecular Weight

176.2118

Monoisotopic Molecular Weight

176.083729628

Classification

Description

Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated aldehyde
Enal
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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 74.98%; H 6.86%; O 18.16%	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-Methoxyphenyl)-2-methyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ot-1900000000-0febaf3f3bd47369831d	Spectrum
Predicted GC-MS	3-(4-Methoxyphenyl)-2-methyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-(4-Methoxyphenyl)-2-methyl-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, Negative	splash10-004i-0900000000-16860c3cb963b826bd0b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-0900000000-8cc4df72a10f9c0e12cb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1900000000-af2c8b4c9fc5e61c9baf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-a35982fb4349700c3a85	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0561-2900000000-365dba823ece3f4556b9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-2900000000-4381b00e2943600a2430	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-358068a0b087586cc1e2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-4900000000-b467423467a80eb41042	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0670-9600000000-a9b2d2700ceff4722064	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-4a992f9065de17f12f3e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-4900000000-d56bb91e96386beca2b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9800000000-bd6c3f76b105f1e6923c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4510996

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5388696

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37145

CRC / DFC (Dictionary of Food Compounds) ID

KOO18-A:KOO18-A

EAFUS ID

2201

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

rw1031901

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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Flavor	Citations
cinnamon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.