Showing Compound 3-(4-Methylphenyl)-2-propenal (FDB000810)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:43 UTC

Update date

2015-07-20 21:34:42 UTC

Primary ID

FDB000810

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(4-Methylphenyl)-2-propenal

Description

3-(4-Methylphenyl)-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-Methylphenyl)-2-propenal is a cinnamon and spicy tasting compound. Based on a literature review very few articles have been published on 3-(4-Methylphenyl)-2-propenal.

CAS Number

1504-75-2

Structure

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

Synonyms

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Synonym	Source
(2E)-3-(4-Methylphenyl)-2-propenal	HMDB
(2E)-3-(4-methylphenyl)-2-propenal	biospider
2-Propenal, 3-(4-methylphenyl)-	biospider
3-(P-Methylphenyl)propenal	HMDB
3-P-Tolylacrolein	HMDB
3-p-Tolylacrolein	db_source
3-P-Tolylacrylaldehyde	HMDB
3-p-tolylacrylaldehyde	biospider
3-P-Tolylprop-2-enal	HMDB
3-p-Tolylprop-2-enal	biospider

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.18 m³·mol⁻¹	ChemAxon
Polarizability	16.7 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

Chemical Formula

C10H10O

IUPAC name

(2E)-3-(4-methylphenyl)prop-2-enal

InChI Identifier

InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+

InChI Key

DKOUYOVAEBQFHU-NSCUHMNNSA-N

Isomeric SMILES

CC1=CC=C(\C=C\C=O)C=C1

Average Molecular Weight

146.1858

Monoisotopic Molecular Weight

146.073164942

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
Styrene
Toluene
Benzenoid
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp25 154°	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 82.16%; H 6.89%; O 10.94%	DFC
Melting Point	Mp 41.5°	DFC
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-Methylphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kb-1900000000-95203e9b3d8d9b2c1a88	Spectrum
Predicted GC-MS	3-(4-Methylphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-(4-Methylphenyl)-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	splash10-0002-0900000000-e177f14a0bed69afa254	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-1900000000-a5b23f58a50f41900c2d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar0-9800000000-ab421492b93814c7d2d1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-df53ea1d98a797d323e1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-5c11869d6648f7ddfaaf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-6900000000-fd8579805633950a42e6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-e0368a38b17bf4fe1fb5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-5900000000-e3ff46938c73e02ec762	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9500000000-8410270b776cce957f63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-6f02d30135a562271682	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-deaf05383a2c333e5c03	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3900000000-fa7191dd62aaedc309a1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4522224

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5371802

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29640

CRC / DFC (Dictionary of Food Compounds) ID

BHX61-J:BHX61-J

EAFUS ID

2288

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

rw1032331

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

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

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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.
spicy	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