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1-phenyl-1,2-propane dione

Chemical Structure

General Material Information

Preferred name 1-phenyl-1,2-propane dione
Trivial Name 1-Phenyl-1,2-propanedione
Short Description 1-phenyl-1,2-propanedione
Formula C9 H8 O2
CAS Number 579-07-7
Deleted CAS Number 30581-69-2
FEMA Number 3226
Flavis Number 7.079
ECHA Number 209-435-2
FDA UNII ZB5XA3GD0I
Nikkaji Number J95.015G
MDL MFCD00008755
COE Number 2275
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 833 1-phenyl-1,2-propanedione
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 579-07-7 ; 1-PHENYL-1,2-PROPANEDIONE
Synonyms
  • acetyl benzoyl
  • benzoyl methyl ketone
  • benzoylacetyl
  • methyl phenyl diketone
  • methyl phenyl glyoxal
  • methylphenylglyoxal
  • phenyl methyl diketone
  • 1-phenyl propane-1,2-dione
  • 1-phenyl-1,2-dioxopropane
  • 1-phenyl-1,2-propandione
  • 1-phenyl-1,2-propanedione
  • 3-phenyl-2,3-propane dione
  • 3-phenyl-2,3-propanedione
  • phenylmethyldiketone
  • 1-phenylpropan-1,2-dione
  • 1-phenylpropane-1,2-dione
  • propane-1,2-dione, 1-phenyl-
  • 1,2-propanedione, 1-phenyl-
  • pyruvophenone
  • 1-phenylpropane-1,2-dione
  • 1,2-Propanedione, 1-phenyl-
  • 1-Phenyl-1,2-propanedione
  • Acetylbenzoyl
  • 3-Phenyl-2,3-propanedione
  • 2-Oxopropiophenone
  • NSC 7643
  • 1-Phenyl-2-oxopropan-1-one
  • 3-Oxo-3-phenylpropan-2-one

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

1-phenylpropane-1,2-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:579-07-7
Pubchem (cid):11363
Pubchem (sid):134977254
Pherobase:View
Publications by US Patents
3,952,024 - Furfurylthioacetone
Certain 2,5-dimethyl-3-thiopyrazines
Publications by PubMed
Dynamic mechanical thermal analysis of composite resins with CQ and PPD as photo-initiators photoactivated by QTH and LED units.
Cyanoacrylate-POSS nanocomposites: novel adhesives with improved properties for dental applications.
Color stability of experimental composites containing different photoinitiators.
Interaction of LED light with coinitiator-containing composite resins: effect of dual peaks.
Photo-crosslinkable cyanoacrylate bioadhesive: shrinkage kinetics, dynamic mechanical properties, and biocompatibility of adhesives containing TMPTMA and POSS nanostructures as crosslinking agents.
Synthesis and application of chloromethylated polystyrene modified with 1-phenyl-1,2-propanedione-2-oxime thiosemicarbazone (PPDOT) as a new sorbent for the on-line preconcentration and determination of copper in water, soil, and food samples by FAAS.
Can phenyl-propanedione influence Knoop hardness, rate of polymerization and bond strength of resin composite restorations?
Light-curing of dental resins with GaN violet laser diode: the effect of photoinitiator on mechanical strength.
Effect of different photo-initiators and light curing units on degree of conversion of composites.
Chiral Pt/ZrO2 catalysts. Enantioselective hydrogenation of 1-phenyl-1,2-propanedione.
In vitro photosensitization initiated by camphorquinone and phenyl propanedione in dental polymeric materials.
Characterization of two aldo-keto reductases from Gluconobacter oxydans 621H capable of regio- and stereoselective alpha-ketocarbonyl reduction.
Effect of various visible light photoinitiators on the polymerization and color of light-activated resins.
Experimental and theoretical analysis of asymmetric induction in heterogeneous catalysis: diastereoselective hydrogenation of chiral alpha-hydroxyketones over Pt catalyst.
Alternative photoinitiator system reduces the rate of stress development without compromising the final properties of the dental composite.
Analytical properties of 1-phenyl-1,2-propanedione-2-oxime thiosemicarbazone: simultaneous spectrophotometric determination of copper(II) and nickel(II) in edible oils and seeds.
Effect of co-initiator ratio on the polymer properties of experimental resin composites formulated with camphorquinone and phenyl-propanedione.
A combined NMR, DFT, and X-ray investigation of some cinchona alkaloid O-ethers.
Direct determination of ephedrine intermediate in a biotransformation reaction using infrared spectroscopy and PLS.
Influence of photoinitiator type on the rate of polymerization, degree of conversion, hardness and yellowing of dental resin composites.
Simultaneous determination of Cu(II) and Ag(I) on SP Sephadex C25 as complexes with 1-phenyl-1,2-propanedione-2-oximethiosemicarbazone by derivative spectrophotometry.
Developmental patterns of phenylpropylamino alkaloids accumulation in khat (Catha edulis, Forsk.).
Photopolymerization of N,N-dimethylaminobenzyl alcohol as amine co-initiator for light-cured dental resins.
Photoinitiation chemistry affects light transmission and degree of conversion of curing experimental dental resin composites.
Conformational flexibility, UV-induced decarbonylation, and FTIR spectra of 1-phenyl-1,2 propanedione in solid xenon and in the low temperature amorphous phase.
Hep27, a member of the short-chain dehydrogenase/reductase family, is an NADPH-dependent dicarbonyl reductase expressed in vascular endothelial tissue.
The initiating radical yields and the efficiency of polymerization for various dental photoinitiators excited by different light curing units.
Effect of ultrasound in enantioselective hydrogenation of 1-phenyl-1,2-propanedione: comparison of catalyst activation, solvents and supports.
Molecular probe for a fluorous medium: long-lived phosphorescence of alpha-diketones in perfluoromethylcyclohexane at room temperature.
Influence of light-curing procedures and photo-initiator/co-initiator composition on the degree of conversion of light-curing resins.
Utilisation of on-line acoustic irradiation as a means to counter-effect catalyst deactivation in heterogeneous catalysis.
Novel laser-induced luminescence resulting from benzophenone/O-propylated p-tert-butylcalix[4]arene complexes. A diffuse reflectance study.
Microbial degradation of illicit drugs, their precursors, and manufacturing by-products: implications for clandestine drug laboratory investigation and environmental assessment.
Influence of composition on rate of polymerization contraction of light-curing resin composites.
Trifluoromethyl ketones show culture age-dependent inhibitory effects on low K(+)-induced apoptosis in cerebellar granule neurons.
Intercalation of multiple carbon atoms between the carbonyls of alpha-diketones.
SPME/GC-MS characterization of volatiles associated with methamphetamine: toward the development of a pseudomethamphetamine training material.
Enantioseparation of amfepramone (rac-diethylpropion): preparative separation of the enantiomers and enantioselective analysis.
Development of a new photoinitiation system for dental light-cure composite resins.
Inhibition of the reconstituted mitochondrial oxoglutarate carrier by arginine-specific reagents.
Microencapsulation of yeast cells and their use as a biocatalyst in organic solvents.
Potentiometric study of complex formation equilibria of alpha-oxooximes with copper(II) and nickel(II) and ions.
Studies on the compatibility of diethylpropion hydrochloride with carboxymethylcellulose and other dietary fibres.
Photochemical inactivation of human placental estradiol 17 beta-dehydrogenase in the presence of 2,3-butanedione.
Stereospecific metabolic reduction of ketones.
Determination of N-methylurea: comparison of two colorimetric methods using diacetyl monoxime or alpha-isonitropropiophenone.
Oxidation, photosensitized by certain diketones, of enzymes and protection against such oxidation by histidine derivatives.
The effects of cofactor and species differences on the in vitro metabolism of propiophenone and phenylacetone.
Influence of pH on hydrolytic decomposition of diethylpropion hydrochloride: stability studies on drug substance and tablets using high-performance liquid chromatography.
The chemistry of khat.
Investigation of reaction intermediates of the urea-diacetylmonoxime reaction.
High-performance liquid chromatographic determination of diethylpropion hydrochloride in tablets: isolation and identification of two decomposition products.
Novel synthesis of imidazole derivatives from 1-phenyl-1,2-propanedione and methylguanidine.
Urea and its formation in coelacanth liver.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C17268
HMDB (The Human Metabolome Database):HMDB35243
FooDB:FDB013903
Export Tariff Code:2914.39.9000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 148.16116333008
Specific gravity @ 20 °C
Pounds per Gallon 9.13 to 9.297
Refractive Index 1.526 to 1.536 @ 20 °C
Melting Point 18 to 19°C @ 760 mm Hg
Boiling Point 103 to 105°C @ 14 mm Hg
Vapor Pressure 0.075 mmHg @ 25 °C
Flash Point TCC Value 84.44 °C TCC
logP (o/w) 1.169 est
Solubility
alcohol Yes
water, 2600 mg/L @ 20 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Plastic
plastic, buttery, honey
General comment At 10.00 % in propylene glycol. plastic buttery honey
Flavor Type: Caramellic
caramellic, cocoa, dairy, nutty
General comment Caramellic cocoa whey nutty

Occurrences

Potential Uses

Applications
Odor purposes Coffee

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Maximised Survey-derived Daily Intakes (MSDI-EU): 4.90 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 4
Click here to view publication 4
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -10.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -10.00000
fruit ices: -10.00000
gelatins / puddings: -10.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

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

Scientific Opinion on Flavouring Group Evaluation 69, Revision 1 (FGE.69Rev1): 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.16Rev2
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):579-07-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11363
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
1-phenylpropane-1,2-dione
Chemidplus:0000579077