Showing Compound 2-Phenylethyl 3-phenyl-2-propenoate (FDB013623)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:49 UTC

Update date

2018-05-29 01:06:35 UTC

Primary ID

FDB013623

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylethyl 3-phenyl-2-propenoate

Description

2-Phenylethyl 3-phenyl-2-propenoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 2-Phenylethyl 3-phenyl-2-propenoate is a balsam, foliage, and heavy tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 3-phenyl-2-propenoate.

CAS Number

103-53-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Phenylethyl (2E)-3-phenyl-2-propenoate	HMDB
2-Phenylethyl (2E)-3-phenylprop-2-enoic acid	Generator
2-Phenylethyl 3-phenyl-2-propenoate	db_source
2-Phenylethyl 3-phenyl-2-propenoic acid	Generator
2-Phenylethyl cinnamate	HMDB
2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester	HMDB
Benzylcarbinyl cinnamate	HMDB
beta -Phenethyl cinnamate	HMDB
beta -Phenylethyl cinnamate	HMDB
beta-Phenylethyl cinnamate	HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.53	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.2 m³·mol⁻¹	ChemAxon
Polarizability	28.76 Å³	ChemAxon
Number of Rings	2	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

C17H16O2

IUPAC name

2-phenylethyl (2E)-3-phenylprop-2-enoate

InChI Identifier

InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+

InChI Key

MJQVZIANGRDJBT-VAWYXSNFSA-N

Isomeric SMILES

O=C(OCCC1=CC=CC=C1)\C=C\C1=CC=CC=C1

Average Molecular Weight

252.3077

Monoisotopic Molecular Weight

252.115029756

Classification

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Biological:

Plant

Role

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 80.93%; H 6.39%; O 12.68%	DFC
Melting Point	Mp 57-59°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, GC-MS Spectrum	splash10-0udi-2900000000-1720b7e3472ad3e02bd8	Spectrum
GC-MS	2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, GC-MS Spectrum	splash10-0udi-2900000000-1720b7e3472ad3e02bd8	Spectrum
Predicted GC-MS	2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f6x-7910000000-1fd278fe728c653634b1	Spectrum
Predicted GC-MS	2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Phenylethyl 3-phenyl-2-propenoate, 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	splash10-0udi-0690000000-7f9e998ea1981f3233f3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0900000000-60c3dfef038d335f7d1d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9800000000-4122139c82dbfabcbc68	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0980000000-327d7cb7d0acf169e806	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fba-0910000000-e42b0f0471e736512a74	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-3900000000-3c05da19664332ddd850	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0790000000-68f88d07a981f8954d8a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zgi-0910000000-f18828a496fd9fc5faa0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-2900000000-2dd3e55126834690907c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-47a12eb97337c1c1ade1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5930000000-f6a6ba8c309e7d2b1fe1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9700000000-8dc88860c660bde2bd4c	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4520510

ChEMBL ID

CHEMBL493921

KEGG Compound ID

Not Available

Pubchem Compound ID

5369459

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35018

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:JFP68-Y

EAFUS ID

2962

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

rw1006121

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
balsam	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.
heavy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rich	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.