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phenyl acetone
2-propanone, 1-phenyl-

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CAS Number: 103-79-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-144-4
FDA UNII:O7IZH10V9Y
Nikkaji Web:J31.101D
Beilstein Number:742120
MDL:MFCD00017249
CoE Number:11042
XlogP3:1.40 (est)
Molecular Weight:134.17790000
Formula:C9 H10 O
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
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Perfumer and Flavorist:Search
Google Patents:Search
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EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
FLAVIS Number:07.195 (Old)
DG SANTE Food Flavourings:07.195 1-phenylpropan-2-one
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.00400 to 1.01000 @ 25.00 °C.
Pounds per Gallon - (est).: 8.354 to 8.404
Refractive Index:1.51300 to 1.51900 @ 20.00 °C.
Boiling Point: 214.00 to 217.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.221000 mmHg (est)
Flash Point: 190.00 °F. TCC ( 87.50 °C. ) (est)
logP (o/w): 1.440
Soluble in:
 alcohol
 water, 5213 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Flavor Type: almond
almond
Taste Description: almond-like
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
1-Phenylacetone
Sigma-Aldrich: Aldrich
For experimental / research use only.
Phenylacetone 99%
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intraperitoneal-mouse LD50 540 mg/kg
BEHAVIORAL: ANTIPSYCHOTIC BEHAVIORAL: ATAXIA
Journal of Pharmaceutical Sciences. Vol. 60, Pg. 799, 1971.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
IFRA: View Standard
Recommendation for phenyl acetone usage levels up to:
 PROHIBITED: Should not be used as a fragrance ingredient.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.85 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1600 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0): 3.0000015.00000
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 4.0000020.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.0000010.00000
Bakery wares (07.0): 5.0000025.00000
Meat and meat products, including poultry and game (08.0): 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 1.000005.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.0000020.00000
Ready-to-eat savouries (15.0): 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 2.0000010.00000
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 16 (FGE.16): Aromatic ketones from chemical group 21 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 16, Revision 1 (FGE.16Rev1)[1]: Aromatic ketones from chemical group 21- Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 69, (FGE.69)[1] - Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 16, Revision 2 (FGE.16Rev2): Aromatic ketones from chemical group 21
View page or View pdf

EPI System: View
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):103-79-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7678
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
1-phenylpropan-2-one
Chemidplus:0000103797
RTECS:UC3500100 for cas# 103-79-7
 
References:
 1-phenylpropan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):7678
Pubchem (sid):134972408
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
KEGG (GenomeNet):C15512
HMDB (The Human Metabolome Database):Search
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 chicory root oil @ 0.018%
Data GC Search Trop Picture
 ficus punctata
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 jasminum sambac
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 passion fruit juice - up to 0.01 mg/kg
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 plum fruit
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Synonyms:
 acetone, 1-phenyl-
 benzyl methyl ketone
 methyl benzyl ketone
 methylbenzyl ketone
 phenyl methyl methyl ketone
1-phenyl propan-2-one
 phenyl-2-propanone
1-phenyl-2-propanone
3-phenyl-2-propanone
 phenylacetone
1-phenylacetone
 phenylmethyl methyl ketone
1-phenylpropan-2-one
2-propanone, 1-phenyl-
 

Articles:

US Patents:3,952,024 - Furfurylthioacetone
PubMed:Directed evolution of phenylacetone monooxygenase as an active catalyst for the Baeyer-Villiger conversion of cyclohexanone to caprolactone.
US Patents:Certain 2,5-dimethyl-3-thiopyrazines
PubMed:Extreme synergistic mutational effects in the directed evolution of a baeyer-villiger monooxygenase as catalyst for asymmetric sulfoxidation.
PubMed:One-step synthesis of 1-chloro-3-arylacetone derivatives from arylacetic acids.
PubMed:Mutation of Thermoanaerobacter ethanolicus secondary alcohol dehydrogenase at Trp-110 affects stereoselectivity of aromatic ketone reduction.
PubMed:Cloning, expression and characterization of a versatile Baeyer-Villiger monooxygenase from Dietzia sp. D5.
PubMed:The identification of an impurity product, 4,6-dimethyl-3,5-diphenylpyridin-2-one in an amphetamine importation seizure, a potential route specific by-product for amphetamine synthesized by the APAAN to P2P, Leuckart route.
PubMed:Stabilization of cyclohexanone monooxygenase by a computationally designed disulfide bond spanning only one residue.
PubMed:Spin-symmetry conversion in methyl rotors induced by tunnel resonance at low temperature.
PubMed:A scalable procedure for light-induced benzylic brominations in continuous flow.
PubMed:Mutations of an NAD(P)H-dependent flavoprotein monooxygenase that influence cofactor promiscuity and enantioselectivity.
PubMed:Extending the substrate scope of a Baeyer-Villiger monooxygenase by multiple-site mutagenesis.
PubMed:An unusual presentation of a customs importation seizure containing amphetamine, possibly synthesized by the APAAN-P2P-Leuckart route.
PubMed:A new survey of methamphetamine users in treatment: who they are, why they like "meth," and why they need additional services.
PubMed:A generic, whole-cell-based screening method for Baeyer-Villiger monooxygenases.
PubMed:Two enzymes of a complete degradation pathway for linear alkylbenzenesulfonate (LAS) surfactants: 4-sulfoacetophenone Baeyer-Villiger monooxygenase and 4-sulfophenylacetate esterase in Comamonas testosteroni KF-1.
PubMed:Chemical profiling of seized methamphetamine putatively synthesized from phenylacetic acid derivatives.
PubMed:Protein engineering of stereoselective Baeyer-Villiger monooxygenases.
PubMed:A stepwise approach for the reproducible optimization of PAMO expression in Escherichia coli for whole-cell biocatalysis.
PubMed:Exploring the structural basis of substrate preferences in Baeyer-Villiger monooxygenases: insight from steroid monooxygenase.
PubMed:Analysis of the infrared and Raman spectra of the symmetrically substituted 1,3-diphenylurea and 1,3-diphenylacetone (dibenzyl ketone).
PubMed:Blending Baeyer-Villiger monooxygenases: using a robust BVMO as a scaffold for creating chimeric enzymes with novel catalytic properties.
PubMed:Improvement of the biocatalytic properties of one phenylacetone monooxygenase mutant in hydrophilic organic solvents.
PubMed:The analysis of substituted cathinones. Part 2: an investigation into the phenylacetone based isomers of 4-methylmethcathinone and N-ethylcathinone.
PubMed:Mapping the substrate binding site of phenylacetone monooxygenase from Thermobifida fusca by mutational analysis.
PubMed:Snapshots of enzymatic Baeyer-Villiger catalysis: oxygen activation and intermediate stabilization.
PubMed:Cross-examination of liquid-liquid extraction (LLE) and solid-phase microextraction (SPME) methods for impurity profiling of methamphetamine.
PubMed:Determination of the pKa of cyclobutanone: Brønsted correlation of the general base-catalyzed enolization in aqueous solution and the effect of ring strain.
PubMed:Investigating the coenzyme specificity of phenylacetone monooxygenase from Thermobifida fusca.
PubMed:Improved synthesis of (S)-1-phenyl-2-propanol in high concentration with coupled whole cells of Rhodococcus erythropolis and Bacillus subtilis on preparative scale.
PubMed:New chiral phosphoramidite complexes of iron as catalytic precursors in the oxidation of activated methylene groups.
PubMed:CE assay for simultaneous determination of charged and neutral impurities in dexamphetamine sulfate using a dual CD system.
PubMed:Synthesis of chiral 3-alkyl-3,4-dihydroisocoumarins by dynamic kinetic resolutions catalyzed by a Baeyer-Villiger monooxygenase.
PubMed:Induced allostery in the directed evolution of an enantioselective Baeyer-Villiger monooxygenase.
PubMed:Laboratory evolution of robust and enantioselective Baeyer-Villiger monooxygenases for asymmetric catalysis.
PubMed:Halonium ion-assisted deiodination of styrene-based vicinal iodohydrins followed by rearrangement through phenyl migration.
PubMed:Characterization of route specific impurities found in methamphetamine synthesized by the Leuckart and reductive amination methods.
PubMed:p-Aminophenylacetic acid-mediated synthesis of monodispersed titanium oxide hybrid microspheres in ethanol solution.
PubMed:Comparative analysis of 1-phenyl-2-propanone (P2P), an amphetamine-type stimulant precursor, using stable isotope ratio mass spectrometry: presented in part as a poster at the 2nd meeting of the Joint European Stable Isotope User Meeting (JESIUM), Giens, France, September 2008.
PubMed:Experimental and theoretical analysis of asymmetric induction in heterogeneous catalysis: diastereoselective hydrogenation of chiral alpha-hydroxyketones over Pt catalyst.
PubMed:Trace evidence of trans-phenylpropene as a marker of smoked methamphetamine.
PubMed:Greatly reduced amino acid alphabets in directed evolution: making the right choice for saturation mutagenesis at homologous enzyme positions.
PubMed:Kinetic mechanism of phenylacetone monooxygenase from Thermobifida fusca.
PubMed:A Thermoanaerobacter ethanolicus secondary alcohol dehydrogenase mutant derivative highly active and stereoselective on phenylacetone and benzylacetone.
PubMed:Asymmetric reduction and oxidation of aromatic ketones and alcohols using W110A secondary alcohol dehydrogenase from Thermoanaerobacter ethanolicus.
PubMed:Rotational spectra and conformational structures of 1-phenyl-2-propanol, methamphetamine, and 1-phenyl-2-propanone.
PubMed:Towards practical biocatalytic Baeyer-Villiger reactions: applying a thermostable enzyme in the gram-scale synthesis of optically-active lactones in a two-liquid-phase system.
PubMed:1,4- and 2,4-substituted-1,2,3-triazoles as potential potassium channel activators. VII.
PubMed:Impurity profiling/comparative analyses of samples of 1-phenyl-2-propanone.
PubMed:Discovery of a thermostable Baeyer-Villiger monooxygenase by genome mining.
PubMed:Novel synthesis of 3,4-diarylisoxazole analogues of valdecoxib: reversal cyclooxygenase-2 selectivity by sulfonamide group removal.
PubMed:Crystal structure of a Baeyer-Villiger monooxygenase.
PubMed:The prodrug activator EtaA from Mycobacterium tuberculosis is a Baeyer-Villiger monooxygenase.
PubMed:Microbial degradation of illicit drugs, their precursors, and manufacturing by-products: implications for clandestine drug laboratory investigation and environmental assessment.
PubMed:Cerium(III) chloride-mediated reactions of sulfonamide dianions.
PubMed:Anise oil as para-methoxyamphetamine (PMA) precursor.
PubMed:SPME/GC-MS characterization of volatiles associated with methamphetamine: toward the development of a pseudomethamphetamine training material.
PubMed:A re-examination of the mono-methoxy positional ring isomers of amphetamine, methamphetamine and phenyl-2-propanone.
PubMed:Homogeneous and heterogeneous asymmetric reactions: Part 11. Sonochemical enantioselective hydrogenation of trifluoromethyl ketones over platinum catalysts.
PubMed:Quantitation of low molecular mass substrates and products of enzyme catalyzed reactions using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.
PubMed:Determination of pyrolysis products of smoked methamphetamine mixed with tobacco by tandem mass spectrometry.
PubMed:Gas-chromatographic study on the stereoselectivity of deprenyl metabolism.
PubMed:Substrate activation by acyl-CoA dehydrogenases: transition-state stabilization and pKs of involved functional groups.
PubMed:Major role of the CYP2C isozymes in deamination of amphetamine and benzphetamine: evidence for the quinidine-specific inhibition of the reactions catalysed by rabbit enzyme.
PubMed:Deamination of amphetamines by cytochromes P450: studies on substrate specificity and regioselectivity with microsomes and purified CYP2C subfamily isozymes.
PubMed:Investigation of the impurities found in methamphetamine synthesised from pseudoephedrine by reduction with hydriodic acid and red phosphorus.
PubMed:Pulmonary pharmacology of a novel, smooth muscle-selective muscarinic antagonist in vivo.
PubMed:Synthesis and antimuscarinic activity of some 1-cycloalkyl-1-hydroxy-1-phenyl-3-(4-substituted piperazinyl)-2-propanones and related compounds.
PubMed:[Synthesis of selegiline, its potential impurities and metabolites].
PubMed:Monooxygenase activity of cytochrome c peroxidase.
PubMed:Quinidine inhibits in vivo metabolism of amphetamine in rats: impact upon correlation between GC/MS and immunoassay findings in rat urine.
PubMed:Abuse of smoking methamphetamine mixed with tobacco: II. The formation mechanism of pyrolysis products.
PubMed:Cytochrome P-455 nm complex formation in the metabolism of phenylalkylamines. XI. Peroxygenase versus monooxygenase function of cytochrome P-450 in rat liver microsomes.
PubMed:A rabbit liver constitutive form of cytochrome P450 responsible for amphetamine deamination.
PubMed:In vivo and in vitro metabolism of 3,4-(methylenedioxy)methamphetamine in the rat: identification of metabolites using an ion trap detector.
PubMed:Abuse of smoking methamphetamine mixed with tobacco: I. Inhalation efficiency and pyrolysis products of methamphetamine.
PubMed:Comparison of amphetamine metabolism using isolated hepatocytes from five species including human.
PubMed:[Detection and identification of a new metabolite of fenethylline].
PubMed:The clandestine drug laboratory situation in the United States.
PubMed:Stereospecific metabolic reduction of ketones.
PubMed:The opposing effects of N-hydroxyamphetamine and N-hydroxyphentermine on the H2O2 generated by hepatic cytochrome P-450.
PubMed:Conversion of N-hydroxyamphetamine to phenylacetone oxime by rat liver microsomes.
PubMed:The effects of cofactor and species differences on the in vitro metabolism of propiophenone and phenylacetone.
PubMed:The fate of p-bromo-methylamphetamine (V-111) in the body.
PubMed:[Biotransformation of amphetamine derivatives by rat liver mitochondria/2nd communication; Oxidative deamination of amphetamine and reduction of phenylacetone].
PubMed:Impurities in illicit amphetamine: review.
PubMed:Metabolism of amphetamines by Mycobacterium smegmatis.
PubMed:In vitro metabolism of phenylacetone, phenyl-2-butanone, and 3-methyl-1-phenyl-2-butanone by rabbit liver preparations.
PubMed:Species differences in the in vitro metabolic reduction of the amphetamine metabolite, 1-phenyl-2-propanone.
PubMed:Identification of a nitrone as an in vitro metabolite of N-methylamphetamine.
PubMed:The mode of binding of potential transition-state analogs to acetylcholinesterase.
PubMed:Metabolism of 2-nitro-1-phenylpropane to phenylacetone by rabbit liver microsomes.
PubMed:The metabolism of amphetamine in vitro by rabbit liver preparations: a comparison of R(-) and S(+) enantiomers.
PubMed:The identification and quantitation of the major metabolites of ethylamphetamine, produced by rabbit liver microsomal preparations.
PubMed:Biotransformation of D(-)-ephedrine and L(+)-ephedrine in the rabbit, in vivo and in vitro.
PubMed:In vitro metabolism of 1-phenyl-2-(n-propylamino) propane (N-propylamphetamine) by rat liver homogenates.
PubMed:[Degradation of (-)-ephedrine by Arthrobacter globiformis (author's transl)].
PubMed:In vitro metabolism of 1-phenyl-2-propanone oxime in rat liver homogenates.
PubMed:Autoxidation of N-hydroxyamphetamine and N-hydroxyphentermine. The formation of 2-nitroso-1-phenyl-propanes and 1-phenyl-2-propanone oxime.
PubMed:Odorous metabolites of aquatic actinomycetes. Identification of 1-phenyl-2-propanone and 2-phenylethanol.
PubMed:Phenylacetone oxime--an intermediate in amphetamine deamination.
PubMed:Phenylacetone oxime--an intermediate in the oxidative deamination of amphetamine.
PubMed:The spectrophotometric determination of phenylacetone in amphetamine.
 
Notes:
analog of propiophenone where carbonyl group is on the 2 carbon atom instead of the 1 carbon atom of the side chain.
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