Showing Compound Methyl 3-phenylpropanoate (FDB001368)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:56 UTC

Update date

2015-07-20 21:40:06 UTC

Primary ID

FDB001368

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl 3-phenylpropanoate

Description

Methyl 3-phenylpropanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl 3-phenylpropanoate.

CAS Number

103-25-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl 3-phenylpropanoic acid	Generator
Benzenepropanoic acid, methyl ester	HMDB
beta -Phenylpropionic acid methyl ester	HMDB
beta-Phenylpropionic acid methyl ester	HMDB
Dihydromethyl cinnamate	HMDB
FEMA 2741	HMDB
Hydrocinnamic acid, methyl ester	HMDB
Hydrocinnamic acid, methyl ester (8ci)	HMDB
Methyl (3-phenyi) propanoate	HMDB
Methyl 3-phenylpropionate	HMDB
Methyl benzenepropanoate	HMDB
Methyl beta -phenylpropionate	HMDB
Methyl beta-phenylpropionate	HMDB
Methyl dihydrocinnamate	HMDB
Methyl esterof beta -phenylpropionic acid	HMDB
Methyl hydrocinnamate	HMDB
Methyl phenylpropionate	HMDB
Methyl 3-phenylpropanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-7	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	4	ChemAxon
Refractivity	46.74 m³·mol⁻¹	ChemAxon
Polarizability	18.14 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

C10H12O2

IUPAC name

methyl 3-phenylpropanoate

InChI Identifier

InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChI Key

RPUSRLKKXPQSGP-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)CCC1=CC=CC=C1

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Not Available
Boiling Point	Bp 238-239°	DFC
Experimental Water Solubility	Not Available
Experimental logP	2.32	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-5900000000-bf39f462c471652299ef	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-6900000000-cfb1ebefaa118add33f2	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-6900000000-e9a28be25660348684ac	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-9800000000-ef5836e3dba1d1460b3b	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-5900000000-73becd76a83f69a5aad9	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-5900000000-bf39f462c471652299ef	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-6900000000-cfb1ebefaa118add33f2	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-6900000000-e9a28be25660348684ac	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-9800000000-ef5836e3dba1d1460b3b	Spectrum
GC-MS	Methyl 3-phenylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0udl-5900000000-73becd76a83f69a5aad9	Spectrum
Predicted GC-MS	Methyl 3-phenylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9800000000-e7eaadddaafce0253cc9	Spectrum
Predicted GC-MS	Methyl 3-phenylpropanoate, 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	splash10-00lr-0900000000-fd0a63e4dc74a837a81b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-1900000000-c15d2ded24ff3daeefb8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8900000000-4a1c736c0737fb653045	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cc849b8e70188f5c765d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0900000000-f59b887a960d36e2174f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4900000000-5b14842233d28dc6a57d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-6900000000-69166fdf87314734bd4e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9500000000-c923f24e5aeba30fb978	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9200000000-499b79cf3a08626186f0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0900000000-91b80aa75a90b4dfc8d0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-83c699c4866a089dde72	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-5e94e0c0f2fefbc090f6	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7360

ChEMBL ID

CHEMBL2252087

KEGG Compound ID

Not Available

Pubchem Compound ID

7643

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30060

CRC / DFC (Dictionary of Food Compounds) ID

DFK03-O:BZS64-J

EAFUS ID

2472

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

rw1032981

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	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.