ContaminantDB: 2-Phenylpropansäure (Hydratropsäure)

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:35:10 UTC

Update Date

2016-11-09 01:23:02 UTC

Accession Number

CHEM044026

Identification

Common Name

2-Phenylpropansäure (Hydratropsäure)

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Hydratropasaeure	ChEBI
(+-)-Hydratropic acid	ChEBI
2-Phenylpropionic acid	ChEBI
alpha-Methylbenzeneacetic acid	ChEBI
alpha-Methylphenylacetic acid	ChEBI
alpha-Phenylpropionic acid	ChEBI
Hydratropasaeure	ChEBI
(+-)-Hydratropate	Generator
a-Methylbenzeneacetate	Generator
a-Methylbenzeneacetic acid	Generator
alpha-Methylbenzeneacetate	Generator
Α-methylbenzeneacetate	Generator
Α-methylbenzeneacetic acid	Generator
a-Methylphenylacetate	Generator
a-Methylphenylacetic acid	Generator
alpha-Methylphenylacetate	Generator
Α-methylphenylacetate	Generator
Α-methylphenylacetic acid	Generator
a-Phenylpropionate	Generator
a-Phenylpropionic acid	Generator
alpha-Phenylpropionate	Generator
Α-phenylpropionate	Generator
Α-phenylpropionic acid	Generator
2-Phenylpropanoate	HMDB
2-Phenylpropanoic acid	HMDB
alpha-Phenylpropioate	HMDB
alpha-Phenylpropioic acid	HMDB
Hydratropic acid	HMDB
Phenylpropionate	HMDB
Hydratropic acid, (R)-isomer	HMDB
Hydratropic acid, (+-)-isomer	HMDB
Hydratropic acid, (S)-isomer	HMDB
Hydratropate	HMDB
2-Phenylpropionate	Generator

Chemical Formula

C₉H₁₀O₂

Average Molecular Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

492-37-5

IUPAC Name

2-phenylpropanoic acid

Traditional Name

2-phenylpropionic acid

SMILES

CC(C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)

InChI Key

YPGCWEMNNLXISK-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

2-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

2-arylpropionic acid (CHEBI:48526 )

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	2.85 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.15	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.59	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	2	ChemAxon
Refractivity	41.94 m³·mol⁻¹	ChemAxon
Polarizability	15.77 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 - EI-B (Non-derivatized)	splash10-0zfr-0941000000-2f10a7e26d01d9e7085d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zfr-0941000000-2f10a7e26d01d9e7085d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-5900000000-05490efdd6c98b3ce82a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9600000000-26dae48b72bfc2ca9759	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-0900000000-e53ef142c9412380df55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-0900000000-29c3d5fe28bb9f6c40d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-0002-0900000000-82af54e1d6af45e429c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-0900000000-a7098d20de07020e2231	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-0900000000-075f367a42fbc6896448	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-1900000000-2ed09d6fc9f1aabaabf1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0a4i-3900000000-8527a4a6e8ee0bdee379	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0a6r-5900000000-91464b7282caefce7c57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0a6r-8900000000-6af8501efd3a96528757	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-056r-9700000000-da767035d624aa0474e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0zi0-9400000000-7f0b4bb235bff9727a2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-dc545560bfc652d6c759	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-664100ae6aaf810f1867	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-1900000000-be2ddda93cd5e199df44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-9700000000-e4fa8c169fd74948e53c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-07dca2cefa0ac465cc86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-1900000000-e6c60c33501a07cbc77d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-378acac48334d166eee5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-6b3d4e1b557147f63827	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-930ae846bea291d5ca18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-beef29c8d5993e4d6c70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-c17d7c6430ffec5df705	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-a46351f80403da280fae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1ab829396e40b06657d7	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum