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

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 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 mm/Hg @ 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:
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
Recommendation for 1-benzoyl acetone usage levels up to:
  0.7000 % in the fragrance concentrate.
 
 
Safety References:
EPI System: View
Cancer Citations:Search
Toxicology Citations:Search
Env. Mutagen Info. Center: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 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
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
para-
anisaldehyde
FL/FR
ortho-
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
para-
methyl acetophenone
FL/FR
ortho-
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
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
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 spicata)
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
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
sumatra
benzoin absolute
FL/FR
siam
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-
 

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PubMed:X-ray and neutron diffraction study of benzoylacetone in the temperature range 8-300 K: comparison with other cis-enol molecules.
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PubMed:Friedel-Crafts Coupling of Electron-Deficient Benzoylacetones Tuned by Remote Electronic Effects.
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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.
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PubMed:End-to-end single cyanato and thiocyanato bridged Cu(II) polymers with a new tridentate Schiff base ligand: crystal structure and magnetic properties.
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PubMed:Determination of the salting coefficients of benzoyltrifluoroacetone.
PubMed:Stability constants of lanthanide complexes with salicylhydroxamic acid.
 
Notes:
None found
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