*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
Phenylacetic acid is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It is functionally related to an acetic acid. It is a conjugate acid of a phenylacetate.
Phenylacetic acid is an organic compound containing a phenyl functional group and a carboxylic acid functional group. It is a white solid with a disagreeable odor. Because it is used in the illicit production of phenylacetone , it is subject to controls in countries including the United States and China.
Benzeneacetic acid is a metabolite found in or produced by Escherichia coli .
Phenylacetic acid is a Nitrogen Binding Agent. The mechanism of action of phenylacetic acid is as an Ammonium Ion Binding Activity.
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Phenylacetic acid is a natural product found in Biscogniauxia mediterranea, Penicillium herquei, and other organisms with data available.
Phenylacetic acid is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Phenyl acetate is a carboxylic acid ester that has been found in the biofluids of patients with nephritis and/or hepatitis as well as patients with phenylketonuria . Excess phenylalanine in the body can be disposed of through a transamination process leading to the production of phenylpyruvate. The phenylpyruvate can be further metabolized into a number of products. Decarboxylation of phenylpyruvate gives phenylacetate, while a reduction reaction gives phenyllactate. The phenylacetate can be further conjugated with glutamine to give phenylacetyl glutamine. All of these metabolites can be detected in serum and urine of PKU patients. Phenyl acetate is also produced endogenously as the metabolite of 2-Phenylethylamine, which is mainly metabolized by monoamine oxidase to form phenyl acetate. 2-phenylethylamine is an endogenous amphetamine which may modulate central adrenergic functions, and the urinary phenyl acetate levels have been postulated as a marker for depression. Phenylacetate is also found in essential oils, e.g. neroli, rose oil, free and as esters' and in many fruits. As a result it is used as a perfumery and flavoring ingredient. .
Phenylacetic acid is a metabolite found in or produced by Saccharomyces cerevisiae.
Computed Properties
Molecular Weight:
136.15 g/mol
XLogP3:
1.4
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
2
Rotatable Bond Count:
2
Exact Mass:
136.052429494 g/mol
Monoisotopic Mass:
136.052429494 g/mol
Topological Polar Surface Area:
37.3 Ų
Heavy Atom Count:
10
Formal Charge:
0
Complexity:
114
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes
hazard signal
Danger
hazard classes and categories
Eye Dam. 1 (14.6%)
Eye Irrit. 2 (85.35%)
Skin Irrit. 2 (100%)
Eye Irrit. 2 (100%)
STOT SE 3 (100%)
precautionary statement codes
P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317
An eye and mild skin irritant. A reproductive effector and moderate eye irritant. Emergency medical treatment: irritants. Safe when used as a flavoring agent in food. An irritant.
PHENYLACETIC ACID 99% Extra Pure 103-82-2 | Chempure
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