ContaminantDB: 3-PHENYLPROPIONIC ACID

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:26 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007188

Identification

Common Name

3-PHENYLPROPIONIC ACID

Class

Small Molecule

Description

A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Phenyl-propionic acid	ChEBI
3-Phenylpropanoic acid	ChEBI
3-Phenylpropionsaeure	ChEBI
3PP	ChEBI
Benzenepropanoic acid	ChEBI
Benzenepropionic acid	ChEBI
Benzylacetic acid	ChEBI
beta-Phenylpropionic acid	ChEBI
Dihydrocinnamic acid	ChEBI
Hydrozimtsaeure	ChEBI
Phenylpropanoate	ChEBI
3-Phenylpropanoate	Kegg
3-Phenylpropionic acid	Kegg
3-Phenyl-propionate	Generator
Benzenepropanoate	Generator
Benzenepropionate	Generator
Benzylacetate	Generator
b-Phenylpropionate	Generator
b-Phenylpropionic acid	Generator
beta-Phenylpropionate	Generator
Β-phenylpropionate	Generator
Β-phenylpropionic acid	Generator
Dihydrocinnamate	Generator
Phenylpropanoic acid	Generator
3-Phenylpropionate	Generator
Hydrocinnamate	Generator
3-Phenyl-N-propionate	HMDB
3-Phenyl-N-propionic acid	HMDB
Omega-phenylpropanoate	HMDB
Omega-phenylpropanoic acid	HMDB
W-Phenylpropanoate	HMDB
W-Phenylpropanoic acid	HMDB
3-Phenylpropionic acid, sodium salt	HMDB
3-Phenyl propionic acid	HMDB
Phenylpropionic acid	HMDB
beta-Phenylpropanoic acid	HMDB
Β-phenylpropanoic acid	HMDB
Ω-phenylpropanoic acid	HMDB

Chemical Formula

C₉H₁₀O₂

Average Molecular Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

501-52-0

IUPAC Name

3-phenylpropanoic acid

Traditional Name

3-phenylpropionic acid

SMILES

OC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChI Key

XMIIGOLPHOKFCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:28631 )
benzenes (CHEBI:28631 )

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	1.7 g/L	ALOGPS
logP	1.84	ALOGPS
logP	2.06	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.97 m³·mol⁻¹	ChemAxon
Polarizability	15.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0udi-1920000000-829ee511cbcb511eaa0d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0udi-6910000000-1df0ef2a35aedd93b1f0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9600000000-685b73e7f17a8be64f76	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9400000000-6b08d11fe7d8828ea0b4	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0udi-0900000000-271b64525610b577f87c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9300000000-faf8506e70502be88599	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f6x-9800000000-6d3e3634b1663556c431	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1940000000-4bdbde45f0dac2b3ec59	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-1920000000-829ee511cbcb511eaa0d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-6910000000-1df0ef2a35aedd93b1f0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-2910000000-b14f8ca2c631d87eb834	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-8900000000-bbfe334bf7c6f8fab3ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0596-9510000000-32f6cb9988fbfb2c022e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0002-0900000000-56bd4f79b41d2e676de8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0002-0900000000-7cb5eea800e6e65e5ea1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-052b-2900000000-b4b013241fad936a6040	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9100000000-21973848f978136e5896	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-00dj-0229210000-3bd038d0275527aaf06e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-00dj-0229210000-3bd038d0275527aaf06e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-56bd4f79b41d2e676de8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-7cb5eea800e6e65e5ea1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-052b-2900000000-b4b013241fad936a6040	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9100000000-21973848f978136e5896	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0a4i-0900000000-b8bb01617b312682874b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-0900000000-5d1cbf0e902fef2a674d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-0900000000-60af9a7ac23f78383156	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9100000000-9009f92e094d3f88cea0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000f-9000000000-1009c57a9a26d3fd03a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0udl-9600000000-f55343cc6dbf913455ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-300) , Positive	splash10-0006-9400000000-6b08d11fe7d8828ea0b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CI-B (JEOL JMS-D-300) , Positive	splash10-0udi-0900000000-271b64525610b577f87c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0udl-9300000000-0b08772b626dd7c66feb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5b044bdcdf02a8a2de01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-0900000000-c1c19922a709d7d6d7ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-3900000000-c83fd537546837259692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5b044bdcdf02a8a2de01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-0900000000-c1c19922a709d7d6d7ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-3900000000-c83fd537546837259692	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum