1-benzoyl acetone
1-phenyl-1,3-butanedione
 
Notes:
None found
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      Product(s):
      P0160 1-Phenyl-1,3-butanedione >98.0%(GC)
       
Synonyms   Articles   Notes   Search
CAS Number: 93-91-4Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 202-286-4
FDA UNII: I3RUV8U115
Nikkaji Web: J4.688D
Beilstein Number: 0742413
MDL: MFCD00008786
CoE Number: 11181
XlogP3: 1.60 (est)
Molecular Weight: 162.18810000
Formula: C10 H10 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Physical Properties:
Appearance: white crystalline solid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 56.00 to  58.00 °C. @ 760.00 mm Hg
Boiling Point: 261.00 to  262.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.011000 mmHg @ 25.00 °C. (est)
Flash Point: 206.00 °F. TCC ( 96.67 °C. )
logP (o/w): 2.520 (est)
Soluble in:
 alcohol
 water, 383 mg/L @ 25 °C (exp)
Insoluble in:
 water
Synonyms   Articles   Notes   Search   Top
Organoleptic Properties:
 
Odor Type: balsamic
 
Odor Strength: medium ,
recommend smelling in a 1.00 % solution or less
 
Substantivity: 44 hour(s) at 100.00 %
 
 hawthorn  balsamic  woody  dry  opoponax  vanilla  
Odor Description:
at 100.00 %. 
acetophenone balsam woody dry opoponax vanilla
Luebke, William tgsc, (1984)
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
EMD Millipore
For experimental / research use only.
Benzoylacetone
Penta International
1-PHENYL-1,3-BUTANEDIONE
Santa Cruz Biotechnology
For experimental / research use only.
1-Phenyl-1,3-butanedione
Sigma-Aldrich: Aldrich
For experimental / research use only.
1-Phenyl-1,3-butanedione 99%
TCI AMERICA
For experimental / research use only.
1-Phenyl-1,3-butanedione >98.0%(GC)
Synonyms   Articles   Notes   Search   Top
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
 
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:
oral-rat LD  > 500 mg/kg
National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 28, 1953.

unreported-rat LDLo  600 mg/kg
Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 1-benzoyl acetone usage levels up to:
  0.7000 % in the fragrance concentrate.
 
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Safety References:
EPI System: View
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 93-91-4
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 7166
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 1-phenylbutane-1,3-dione
Chemidplus: 0000093914
RTECS: EK3540200 for cas# 93-91-4
Synonyms   Articles   Notes   Search   Top
References:
 1-phenylbutane-1,3-dione
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 7166
Pubchem (sid): 134970794
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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
CHEMBL: View
HMDB (The Human Metabolome Database): Search
Export Tariff Code: 2914.30.0000
ChemSpider: View
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 
For Odor
amber
 amber acetateFR
 amber cyclohexanolFR
 amber spiroleneFR
 ambergris tinctureFL/FR
 ambrette seed absoluteFL/FR
anisic
ortho-anisaldehydeFL/FR
para-anisaldehydeFL/FR
para-anisyl phenyl acetateFL/FR
balsamic
 balsam ketoneFR
siam benzoin absoluteFL/FR
sumatra benzoin absoluteFL/FR
siam benzoin resinoidFL/FR
sumatra benzoin resinoidFL/FR
laevo-bornyl acetateFL/FR
 brachyleana hutchinsii wood oilFR
 conifer acetateFR
 fir needle oil canadaFL/FR
 fir needle oil terpeneless canadaFL/FR
 guaiyl butyrateFR
 hemlock western oil (tsuga heterophylla) canadaFR
 juniper berry absoluteFL/FR
 myrrh absoluteFL/FR
 octyl cinnamateFR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 tolu balsam absoluteFL/FR
 tolu balsam resinoidFL/FR
bitter
 gentian absoluteFL/FR
chemical
 styralyl alcoholFL/FR
citrus
bitter orange peel oilFL/FR
floral
 acetophenoneFL/FR
para-anisaldehyde / methyl anthranilate schiff's baseFR
para-anisaldehyde dimethyl acetalFR
para-anisyl acetaldehydeFL/FR
para-anisyl nitrileFR
 anisyl propanal / methyl anthranilate schiff's baseFR
 cananga oilFL/FR
 cananga oil chinaFL/FR
2',4'-dimethyl acetophenoneFL/FR
 earthy indaneFR
para-ethyl acetophenoneFL/FR
 floral undecenoneFR
 hawthorn acetateFR
 hawthorn carbinolFL/FR
 heliotropyl acetateFL/FR
isojasmoneFL/FR
ortho-methyl acetophenoneFL/FR
para-methyl acetophenoneFL/FR
(R)-2-phenyl propyl alcoholFL/FR
 primrose fragranceFR
 propiophenoneFL/FR
isopropyl anthranilateFL/FR
 rose absolute (rosa centifolia) moroccoFL/FR
fruity
 bisaboleneFL/FR
 bread thiopheneFL/FR
1-(3,3-dimethyl bicyclo(2.2.1)hept-2-yl)-2-methyl cyclohex-3-ene carbaldehydeFR
 ethyl benzoyl acetateFL/FR
alpha-ionyl ethyl ether 
 phenoxyethyl propionateFL/FR
 valeriana officinalis root extractFL/FR
green
 galbanum absoluteFL/FR
 methyl cyclocitrone (IFF)FR
 oakmoss oilFR
 seaweed absolute (fucus vesiculosus et serratus)FL/FR
herbal
 acorn acetateFR
delta-cadinene 
 clary specialtyFR
 herbal careneFR
 lavandin water absoluteFL/FR
 levisticum officinale root absoluteFL/FR
 ocimene oxiraneFR
laevo-beta-pineneFL/FR
beta-pineneFL/FR
mossy
 treemoss absoluteFR
 treemoss absolute replacerFR
musk
 dehydro beta-linaloolFL/FR
powdery
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 midnight passion fragranceFR
smoky
 propyl parabenCS
spicy
beta-caryophylleneFL/FR
 elettaria cardamomum seed oilFL/FR
 levisticum officinale root oilFL/FR
 nutmeg absoluteFL/FR
terpenic
 pine needle oil dwarfFL/FR
woody
beta-caryophyllene alcohol acetateFL/FR
atlas cedarwood absoluteFR
atlas cedarwood oilFR
 cedarwood oil alcoholsFL/FR
 cedrela wood oilFR
 cedrenyl acetateFR
 cedrol methyl etherFR
2-decalinyl formateFR
 dogwood fragranceFR
 dogwood specialtyFR
 guaiacwood oil 20% in gurjun balsam oilFR
 guaieneFL/FR
 gurjun balsam oilFR
 hinoki root oilFR
8-hydroxy-5-isopropyl-8-methyl-non-6-en-2-one 
 labdanum concreteFR
 labdanum ethanoneFR
 louro brasileiro wood oilFR
para-menth-3-en-1-olFL/FR
2-methoxy-4-vinyl phenolFL/FR
 methyl vetivateFR
 patchouli ethanoneFR
 patchouli fractionsFR
 sandal glycol acetalFR
 sandalwood oil west australia (santalum spicatum)FR
 thujopsis dolabrata wood oilFR
 vetiverolFL/FR
 woody etherFR
 woody propanolFR
 
For Flavor
 
No flavor group found for these
 ambergris tinctureFL/FR
para-anisyl acetaldehydeFL/FR
delta-cadinene 
beta-caryophyllene alcohol acetateFL/FR
 cedarwood oil alcoholsFL/FR
 dehydro beta-linaloolFL/FR
2',4'-dimethyl acetophenoneFL/FR
para-ethyl acetophenoneFL/FR
 fir needle oil canadaFL/FR
 gentian absoluteFL/FR
8-hydroxy-5-isopropyl-8-methyl-non-6-en-2-one 
alpha-ionyl ethyl ether 
para-menth-3-en-1-olFL/FR
(R)-2-phenyl propyl alcoholFL/FR
laevo-beta-pineneFL/FR
isopropyl anthranilateFL/FR
 seaweed absolute (fucus vesiculosus et serratus)FL/FR
4'-hydroxyacetophenoneFL
anisic
ortho-anisaldehydeFL/FR
para-anisyl phenyl acetateFL/FR
ortho-methyl acetophenoneFL/FR
balsamic
sumatra benzoin resinoidFL/FR
siam benzoin resinoidFL/FR
laevo-bornyl acetateFL/FR
 fir needle oil terpeneless canadaFL/FR
 juniper berry absoluteFL/FR
 myrrh absoluteFL/FR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 tolu balsam absoluteFL/FR
 tolu balsam resinoidFL/FR
chemical
 styralyl alcoholFL/FR
citrus
 bisaboleneFL/FR
bitter orange peel oilFL/FR
creamy
para-anisaldehydeFL/FR
para-methyl acetophenoneFL/FR
floral
 cananga oilFL/FR
 cananga oil chinaFL/FR
 heliotropyl acetateFL/FR
 rose absolute (rosa centifolia) moroccoFL/FR
fruity
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 bread thiopheneFL/FR
 ethyl benzoyl acetateFL/FR
 propiophenoneFL/FR
 valeriana officinalis root extractFL/FR
green
 galbanum absoluteFL/FR
isojasmoneFL/FR
 lavandin water absoluteFL/FR
phenolic
2-hydroxyisophoroneFL
pine
 pine needle oil dwarfFL/FR
beta-pineneFL/FR
powdery
 acetophenoneFL/FR
smoky
2-methoxy-4-vinyl phenolFL/FR
spicy
sumatra benzoin absoluteFL/FR
siam benzoin absoluteFL/FR
beta-caryophylleneFL/FR
 elettaria cardamomum seed oilFL/FR
 galangal root oleoresinFL
 hawthorn carbinolFL/FR
 levisticum officinale root absoluteFL/FR
 levisticum officinale root oilFL/FR
 nutmeg absoluteFL/FR
waxy
 phenoxyethyl propionateFL/FR
woody
 ambrette seed absoluteFL/FR
 guaieneFL/FR
 vetiverolFL/FR
 
Synonyms   Articles   Notes   Search   Top
Potential Uses:
 amberFR
 balsamFR
 chypreFR
 heatherFR
 opoponaxFR
 orientalFR
 vanillaFR
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 not found in nature
Synonyms   Articles   Notes   Search   Top
Synonyms:
 acetoacetophenone
2-acetyl acetophenone
alpha-acetyl acetophenone
 acetyl benzoyl methane
2-acetylacetophenone
a-acetylacetophenone
1-benzoyl-2-propanone
 benzoylacetone
1-benzoylacetone
1,3-butanedione, 1-phenyl-
1-phenyl butane-1,3-dione
1-phenyl-1,3-butane dione
1-phenyl-1,3-butanedione
1-phenyl-butane-1,3-dione
1-phenylbutane-1,3-dione
2-propanone, benzoyl-
Synonyms   Articles   Notes   Search   Top
Articles:
PubMed: Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone.
PubMed: Tautomeric and conformational properties of benzoylacetone, CH3-C(O)-CH2-C(O)-C6H5: gas-phase electron diffraction and quantum chemical study.
PubMed: Absorption spectroscopic study of synergistic extraction of praseodymium with benzoyl acetone in presence of crown ether.
PubMed: Monitoring ultrafast intramolecular proton transfer processes in an unsymmetric β-diketone.
PubMed: The low-barrier hydrogen bond of deuterated benzoylacetone probed by very low temperature neutron and X-ray diffraction studies and theoretical calculations.
PubMed: X-ray and neutron diffraction study of benzoylacetone in the temperature range 8-300 K: comparison with other cis-enol molecules.
PubMed: The sensitive determination of nucleic acids using fluorescence enhancement of Eu3+-benzoylacetone-cetyltrimethylammonium bromide-nucleic acid system.
PubMed: Potential anticonvulsants IV: Condensation of isatin with benzoylacetone and isopropyl methyl ketone.
PubMed: Metal chelates of azo-pyridazine dyes Chelating tendencies of benzoylacetone-monohydrazone-3-hydrazino-4-benzyl-6-phenylpyridazine (bahp).
PubMed: Solution and solid state structure and tautomerism of azo coupled enaminone derivatives of benzoylacetone.
PubMed: 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enyl-amino)-2-phenyl-1H-pyrazol-3(2H)-one.
PubMed: Friedel-Crafts Coupling of Electron-Deficient Benzoylacetones Tuned by Remote Electronic Effects.
PubMed: Photoresist-free fully self-patterned transparent amorphous oxide thin-film transistors obtained by sol-gel process.
PubMed: Mono- and binuclear copper(II) complexes of new hydrazone ligands derived from 4,6-diacetylresorcinol: Synthesis, spectral studies and antimicrobial activity.
PubMed: Synthesis of Pyrroloquinones via a CAN Mediated Oxidative Free Radical Reaction of 1,3-Dicarbonyl Compounds with Aminoquinones.
PubMed: Synthesis, spectral characterization, and antiproliferative studies of mixed ligand titanium complexes of adamantylamine.
PubMed: Highly selective synergism for the extraction of lanthanoid(III) ions with β-diketones and trioctylphosphine oxide in an ionic liquid.
PubMed: Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione.
PubMed: Low-temperature metal-oxide thin-film transistors formed by directly photopatternable and combustible solution synthesis.
PubMed: Phosphomolybdic and phosphotungstic acids as efficient catalysts for the synthesis of bridged 1,2,4,5-tetraoxanes from β-diketones and hydrogen peroxide.
PubMed: Spectroscopic investigations of nano-sized titanium(IV) complexes containing electron-rich oxygen-based ligands.
PubMed: New tetradentate Schiff bases of 2,2-dimethyl-1,3-diaminopropane and acetylacetone derivatives and their vanadyl complexes.
PubMed: Synthesis and spectral characterization of ternary mixed-vanadyl β-diketonate complexes with Schiff bases.
PubMed: Portable formaldehyde monitoring device using porous glass sensor and its applications in indoor air quality studies.
PubMed: Volatile oil composition of Pogostemon heyneanus and comparison of its composition with patchouli oil.
PubMed: Gold(III) N-heterocyclic carbene complexes mediated synthesis of β-enaminones from 1,3-dicarbonyl compounds and aliphatic amines.
PubMed: Dithiocarbazate complexes with the [M(PPh3)]2+ (M = Pd or Pt) moiety: synthesis, characterization and anti-Trypanosoma cruzi activity.
PubMed: Inhibition by diacylmethane derivatives of mutagenicity in Salmonella typhimurium and tRNA-binding of chemical carcinogens.
PubMed: [Synthesis and luminescence properties of europium (III) complexes].
PubMed: Four new dinuclear Cu(ii) hydrazone complexes using various organic spacers: syntheses, crystal structures, DNA binding and cleavage studies and selective cell inhibitory effect towards leukemic and normal lymphocytes.
PubMed: Vibrational assignment and structure of dibenzoylmethane. A density functional theoretical study.
PubMed: On the electronic nature of low-barrier hydrogen bonds in enzymatic reactions.
PubMed: Inhibition by diacylmethane derivatives of mutagenicity and nucleic acid binding of 2-aminofluorene derivatives.
PubMed: Vibrational assignment and structure of trifluorobenzoylacetone. A density functional theoretical study.
PubMed: Spectral and thermal studies of some chromium and molybdenum complexes with ONO donor Schiff bases.
PubMed: Individual and simultaneous spectrophotometric determination of dapsone and metoclopramide HCl in pharmaceutical dosage forms and synthetic binary mixtures.
PubMed: Single-drop microextraction combined with low-temperature electrothermal vaporization ICPMS for the determination of trace Be, Co, Pd, and Cd in biological samples.
PubMed: Synthesis of some novel pyrazolo[3,4-b]pyridine and pyrazolo[3,4-d]pyrimidine derivatives bearing 5,6-diphenyl-1,2,4-triazine moiety as potential antimicrobial agents.
PubMed: Synthesis and molluscicidal activity of some new thiophene, thiadiazole and pyrazole derivatives.
PubMed: Functional characterization of an orphan cupin protein from Burkholderia xenovorans reveals a mononuclear nonheme Fe2+-dependent oxygenase that cleaves beta-diketones.
PubMed: Synthesis and structural characterization of nonanuclear lanthanide complexes.
PubMed: Synthesis and structural characterization of a novel dinuclear complex compound formed by the aerial oxidation of cobalt(II) having an interligand C-C sigma-bond.
PubMed: Comparison of copper speciation in coastal marine waters measured using analytical voltammetry and diffusion gradient in thin-film techniques.
PubMed: Synthesis of novel heterocycles through reaction of indolin-2-one derivatives with active methylene and amino reagents.
PubMed: Improved luminescence properties of europium complexes encapsulated into mesoporous SBA-15.
PubMed: Diffraction gratings of photosensitive ZrO2 gel films fabricated with the two-ultraviolet-beam interference method.
PubMed: Intramolecular hydrogen bonding (proton transfer) of 1-phenyl-1,3-butanedione.
PubMed: Intramolecular rearrangement for regioselective complexation by intramolecular CH/pi interaction in a hydrophobic cavity of a ruthenium coordination sphere.
PubMed: The charge density distribution in a model compound of the catalytic triad in serine proteases.
PubMed: Strong copper-binding behavior of terrestrial humic substances in seawater.
PubMed: Synthesis and evaluation of technetium-99m monocationic mixed ligand complexes of phenyl substituted/condensed tetradentate Schiff's bases and trimethylphosphine.
PubMed: Antiviral compounds. 1. Structure-activity relationship of some antiviral enediones derived from aldehydo sugars.
PubMed: Synthesis and pharmacological activity of some 2,3-dihydrofuran-2,3-dione derivatives.
PubMed: Synthesis and pharmacological studies of 2'-sulphonyl[3-(3H-2,4-disubstituted-1,5-benzodiazepino)]-2,5-dimethyl-6,7-benzomorphans.
PubMed: Tautomerization equilibria in aqueous micellar solutions: a spectrophotometric and factor-analytical study.
PubMed: Evaluation of the cytotoxic and pro-apoptotic activities of Eu(III) complexes with appended DNA intercalators in a panel of human malignant cell lines.
PubMed: Synthesis and anxiolytic activity of 1-phenyl-2-(4-aryl-1,3,4,5-tetrahydropyrido[2,3-b][1 ,4]diazepin-2-ylidene)-ethanone.
PubMed: Transfer rate of several tris(beta-diketonato)iron(III) complexes at the bulk aqueous--Triton X-100 micellar interface: effects of substituent groups in the extractants.
PubMed: End-to-end single cyanato and thiocyanato bridged Cu(II) polymers with a new tridentate Schiff base ligand: crystal structure and magnetic properties.
PubMed: Effect of ligand radicals on vibrational IR, Raman and vibronic spectra of europium beta-diketonates.
PubMed: Synthesis, characterization, EXAFS investigation and antibacterial activities of new ruthenium(III) complexes containing tetradentate Schiff base.
PubMed: Preparation of beta-keto esters and beta-diketones by C-acylation/deacetylation of acetoacetic esters and acetonyl ketones with 1-acylbenzotriazoles.
PubMed: Theoretical study of the symmetry of the (OH...O)- hydrogen bonds in vinyl alcohol-vinyl alcoholate systems.
PubMed: Reactions of Dimethyl Sulfite with Diorganotin Oxides. One-Pot Synthesis of Methoxydiorganotin Methanesulfonates through the Arbuzov Rearrangement, Spectroscopic Characterization of These Compounds and Their Derivatives, and X-ray Crystal Structures of n-Bu(2)Sn(X)OS(O)(2)Me (X = acac, bzbz, OH).
PubMed: Synthesis and structural assignment of certain pyrimido[1,2-alpha] benzimidazole derivatives.
PubMed: Determination of the salting coefficients of benzoyltrifluoroacetone.
PubMed: Stability constants of lanthanide complexes with salicylhydroxamic acid.
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