EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

1-benzoyl acetone
1-phenyl-1,3-butanedione

Supplier Sponsors

Name:1-phenylbutane-1,3-dione
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, Edge or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
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
 
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 sample from: Sigma-Aldrich, Inc.: Aldrich
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
1-Phenyl-1,3-butanedione >98.0%(GC)
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)
 
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
 
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
Recommendation for 1-benzoyl acetone usage levels up to:
  0.7000 % in the fragrance concentrate.
 
 
Safety References:
EPI System: View
AIDS Citations:Search
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
 
References:
 1-phenylbutane-1,3-dione
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):7166
Pubchem (sid):134970794
 
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
 
Potential Blenders and core components note
For Odor
amber
amber acetate
FR
amber cyclohexanol
FR
amber spirolene
FR
ambergris tincture
FL/FR
ambrette seed absolute
FL/FR
anisic
ortho-
anisaldehyde
FL/FR
para-
anisaldehyde
FL/FR
para-
anisyl phenyl acetate
FL/FR
balsamic
balsam ketone
FR
siam
benzoin absolute
FL/FR
sumatra
benzoin absolute
FL/FR
sumatra
benzoin resinoid
FL/FR
siam
benzoin resinoid
FL/FR
laevo-
bornyl acetate
FL/FR
brachyleana hutchinsii wood oil
FR
conifer acetate
FR
fir needle oil canada
FL/FR
fir needle oil terpeneless canada
FL/FR
guaiyl butyrate
FR
hemlock western oil (tsuga heterophylla) canada
FR
juniper berry absolute
FL/FR
myrrh absolute
FL/FR
octyl cinnamate
FR
peru balsam oil
FL/FR
peru balsam resinoid
FL/FR
tolu balsam absolute
FL/FR
tolu balsam resinoid
FL/FR
bitter
gentian absolute
FL/FR
chemical
styralyl alcohol
FL/FR
citrus
bitter
orange peel oil
FL/FR
floral
acetophenone
FL/FR
para-
anisaldehyde / methyl anthranilate schiff's base
FR
para-
anisaldehyde dimethyl acetal
FR
para-
anisyl acetaldehyde
FL/FR
para-
anisyl nitrile
FR
anisyl propanal / methyl anthranilate schiff's base
FR
cananga oil
FL/FR
cananga oil china
FL/FR
2',4'-
dimethyl acetophenone
FL/FR
earthy indane
FR
para-
ethyl acetophenone
FL/FR
floral undecenone
FR
hawthorn acetate
FR
hawthorn carbinol
FL/FR
heliotropyl acetate
FL/FR
iso
jasmone
FL/FR
ortho-
methyl acetophenone
FL/FR
para-
methyl acetophenone
FL/FR
(R)-2-
phenyl propyl alcohol
FL/FR
primrose fragrance
FR
propiophenone
FL/FR
iso
propyl anthranilate
FL/FR
rose absolute (rosa centifolia) morocco
FL/FR
fruity
bisabolene
FL/FR
bread thiophene
FL/FR
1-(3,3-
dimethyl bicyclo(2.2.1)hept-2-yl)-2-methyl cyclohex-3-ene carbaldehyde
FR
ethyl benzoyl acetate
FL/FR
phenoxyethyl propionate
FL/FR
valeriana officinalis root extract
FL/FR
green
galbanum absolute
FL/FR
methyl cyclocitrone (IFF)
FR
oakmoss oil
FR
seaweed absolute (fucus vesiculosus et serratus)
FL/FR
herbal
acorn acetate
FR
clary specialty
FR
herbal carene
FR
lavandin water absolute
FL/FR
levisticum officinale root absolute
FL/FR
ocimene oxirane
FR
laevo-beta-
pinene
FL/FR
beta-
pinene
FL/FR
mossy
treemoss absolute
FR
treemoss absolute replacer
FR
musk
dehydro beta-linalool
FL/FR
powdery
para-
anisyl acetate
FL/FR
para-
anisyl alcohol
FL/FR
midnight passion fragrance
FR
smoky
propyl paraben
CS
spicy
beta-
caryophyllene
FL/FR
elettaria cardamomum seed oil
FL/FR
levisticum officinale root oil
FL/FR
nutmeg absolute
FL/FR
terpenic
pine needle oil dwarf
FL/FR
woody
beta-
caryophyllene alcohol acetate
FL/FR
atlas
cedarwood absolute
FR
atlas
cedarwood oil
FR
cedarwood oil alcohols
FL/FR
cedrela wood oil
FR
cedrenyl acetate
FR
cedrol methyl ether
FR
2-
decalinyl formate
FR
dogwood fragrance
FR
dogwood specialty
FR
guaiacwood oil 20% in gurjun balsam oil
FR
guaiene
FL/FR
gurjun balsam oil
FR
hinoki root oil
FR
labdanum concrete
FR
labdanum ethanone
FR
louro brasileiro wood oil
FR
para-
menth-3-en-1-ol
FL/FR
2-
methoxy-4-vinyl phenol
FL/FR
methyl vetivate
FR
patchouli ethanone
FR
patchouli fractions
FR
sandal glycol acetal
FR
sandalwood oil west australia (santalum spicatum)
FR
thujopsis dolabrata wood oil
FR
vetiverol
FL/FR
woody ether
FR
woody propanol
FR
For Flavor
No flavor group found for these
ambergris tincture
FL/FR
para-
anisyl acetaldehyde
FL/FR
delta-
cadinene
FL
beta-
caryophyllene alcohol acetate
FL/FR
cedarwood oil alcohols
FL/FR
dehydro beta-linalool
FL/FR
2',4'-
dimethyl acetophenone
FL/FR
para-
ethyl acetophenone
FL/FR
fir needle oil canada
FL/FR
gentian absolute
FL/FR
para-
menth-3-en-1-ol
FL/FR
(R)-2-
phenyl propyl alcohol
FL/FR
laevo-beta-
pinene
FL/FR
iso
propyl anthranilate
FL/FR
seaweed absolute (fucus vesiculosus et serratus)
FL/FR
4'-
hydroxyacetophenone
FL
anisic
anisic
ortho-
anisaldehyde
FL/FR
para-
anisyl phenyl acetate
FL/FR
ortho-
methyl acetophenone
FL/FR
balsamic
sumatra
benzoin resinoid
FL/FR
siam
benzoin resinoid
FL/FR
laevo-
bornyl acetate
FL/FR
fir needle oil terpeneless canada
FL/FR
juniper berry absolute
FL/FR
myrrh absolute
FL/FR
peru balsam oil
FL/FR
peru balsam resinoid
FL/FR
tolu balsam absolute
FL/FR
tolu balsam resinoid
FL/FR
chemical
styralyl alcohol
FL/FR
citrus
bisabolene
FL/FR
bitter
orange peel oil
FL/FR
creamy
para-
anisaldehyde
FL/FR
para-
methyl acetophenone
FL/FR
floral
cananga oil
FL/FR
cananga oil china
FL/FR
heliotropyl acetate
FL/FR
rose absolute (rosa centifolia) morocco
FL/FR
fruity
para-
anisyl acetate
FL/FR
para-
anisyl alcohol
FL/FR
bread thiophene
FL/FR
ethyl benzoyl acetate
FL/FR
propiophenone
FL/FR
valeriana officinalis root extract
FL/FR
green
galbanum absolute
FL/FR
iso
jasmone
FL/FR
herbal
lavandin water absolute
FL/FR
phenolic
2-
hydroxyisophorone
FL
pine
pine needle oil dwarf
FL/FR
beta-
pinene
FL/FR
powdery
acetophenone
FL/FR
smoky
2-
methoxy-4-vinyl phenol
FL/FR
spicy
siam
benzoin absolute
FL/FR
sumatra
benzoin absolute
FL/FR
beta-
caryophyllene
FL/FR
elettaria cardamomum seed oil
FL/FR
galangal root oleoresin
FL
hawthorn carbinol
FL/FR
levisticum officinale root absolute
FL/FR
levisticum officinale root oil
FL/FR
nutmeg absolute
FL/FR
waxy
phenoxyethyl propionate
FL/FR
woody
ambrette seed absolute
FL/FR
guaiene
FL/FR
vetiverol
FL/FR
 
Potential Uses:
FRamber
FRbalsam
FRchypre
FRheather
FRopoponax
FRoriental
FRvanilla
 
Occurrence (nature, food, other):note
 not found in nature
 
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-
 

Articles:

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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.
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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.
 
Notes:
None found
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