ContaminantDB: METHYL 3-PHENYLPROPIONATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:54 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006713

Identification

Common Name

METHYL 3-PHENYLPROPIONATE

Class

Small Molecule

Description

Methyl 3-phenylpropanoate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

103-25-3

IUPAC Name

methyl 3-phenylpropanoate

Traditional Name

methyl B-phenylpropionate

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-5900000000-bf39f462c471652299ef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-6900000000-cfb1ebefaa118add33f2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-6900000000-e9a28be25660348684ac	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9800000000-ef5836e3dba1d1460b3b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-5900000000-73becd76a83f69a5aad9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-5900000000-bf39f462c471652299ef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-6900000000-cfb1ebefaa118add33f2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-6900000000-e9a28be25660348684ac	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9800000000-ef5836e3dba1d1460b3b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-5900000000-73becd76a83f69a5aad9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9800000000-e7eaadddaafce0253cc9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0900000000-fd0a63e4dc74a837a81b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-1900000000-c15d2ded24ff3daeefb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8900000000-4a1c736c0737fb653045	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cc849b8e70188f5c765d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0900000000-f59b887a960d36e2174f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4900000000-5b14842233d28dc6a57d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-6900000000-69166fdf87314734bd4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9500000000-c923f24e5aeba30fb978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9200000000-499b79cf3a08626186f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0900000000-91b80aa75a90b4dfc8d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-83c699c4866a089dde72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-5e94e0c0f2fefbc090f6	Spectrum