Showing Compound 3-Phenylpropanal (FDB011835)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:51 UTC

Update date

2019-11-26 03:05:32 UTC

Primary ID

FDB011835

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Phenylpropanal

Description

3-Phenylpropanal, also known as benzenepropanal or benzylacetaldehyde, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropanal is a balsam, chocolate, and cinnamon tasting compound. 3-Phenylpropanal is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). 3-Phenylpropanal has also been detected, but not quantified in, several different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), herbs and spices, fruits, garden tomato (var.), and alcoholic beverages. This could make 3-phenylpropanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Phenylpropanal.

CAS Number

104-53-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Phenyl-1-propanal	ChEBI
3-Phenyl-propionaidehyde	HMDB
3-Phenyl-propionaldehyde	ChEMBL, HMDB
3-Phenylpropan-1-al	ChEBI
3-Phenylpropanal	HMDB
3-Phenylpropanaldehyde	HMDB
3-Phenylpropionaldehyde	ChEBI
3-Phenylpropyl aldehyde	ChEBI
3-Phenylpropylaldehyde	ChEBI
b-Phenylpropionaldehyde	Generator

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	17.44	ChemAxon
pKa (Strongest Basic)	-7	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	3	ChemAxon
Refractivity	41.04 m³·mol⁻¹	ChemAxon
Polarizability	15 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

C9H10O

IUPAC name

3-phenylpropanal

InChI Identifier

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

InChI Key

YGCZTXZTJXYWCO-UHFFFAOYSA-N

Isomeric SMILES

O=CCCC1=CC=CC=C1

Average Molecular Weight

134.1751

Monoisotopic Molecular Weight

134.073164942

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Alpha-hydrogen 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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp13 104-105°	DFC
Charge	Not Available
Density	d154 1.02	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 80.56%; H 7.51%; O 11.92%	DFC
Melting Point	47 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-002f-9200000000-b6c6eb84142ecf8702d8	2015-03-01	View Spectrum
GC-MS	3-Phenylpropanal, non-derivatized, GC-MS Spectrum	splash10-002f-9200000000-79841a7270e9c9570f25	Spectrum
GC-MS	3-Phenylpropanal, non-derivatized, GC-MS Spectrum	splash10-002f-9200000000-79841a7270e9c9570f25	Spectrum
Predicted GC-MS	3-Phenylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9500000000-9b29d5a5d4722ac4e79a	Spectrum
Predicted GC-MS	3-Phenylpropanal, 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	splash10-000i-1900000000-ebe1fed4487377778646	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-4900000000-c705b023e92db7b411fd	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-607e7d0c5fcdf2de6aac	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-3a59a74e50fa2604bc47	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-79cf5ba3d914fdc64f40	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-5563a4404919b9fc143e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9100000000-eb62ae1a31d2b2849971	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-9b2cb49a18250b030f1f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-e1432465bd44545249a7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-4900000000-5e63967b8e186a03774c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-8900000000-ff8bcbace26e3eb7f39a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mo-9000000000-f2209f9b261012781d54	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

7421

ChEMBL ID

CHEMBL440161

KEGG Compound ID

Not Available

Pubchem Compound ID

7707

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33716

CRC / DFC (Dictionary of Food Compounds) ID

GZS91-S:GZS91-S

EAFUS ID

3018

Dr. Duke ID

DIHYDROCINNAMALDEHYDE|3-PHENYLPROPANAL|HYDROCINNAMALDEHYDE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

3PL

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1010241

SuperScent ID

7707

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
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cinnamon	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
clove	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cortex	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
foliage	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
hyacinth	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695